3-(Trifluoromethyl)phenyl isocyanate

Modify Date: 2026-07-01 21:52:36

3-(Trifluoromethyl)phenyl isocyanate structure	Common Name	3-(Trifluoromethyl)phenyl isocyanate
	CAS Number	329-01-1	Molecular Weight	187.119
	Density	1.336	Boiling Point	54 ºC (11 mmHg)
	Molecular Formula	C₈H₄F₃NO	Melting Point	-26 °C
	MSDS	Chinese USA	Flash Point	58 ºC
	Symbol	GHS02, GHS06, GHS08	Signal Word	Danger

This table lists Chinese names, IUPAC names and various aliases of this chemical substance.

Name	1-isocyanato-3-(trifluoromethyl)benzene
Synonym	More Synonyms

This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.

Density	1.336
Boiling Point	54 ºC (11 mmHg)
Melting Point	-26 °C
Molecular Formula	C₈H₄F₃NO
Molecular Weight	187.119
Flash Point	58 ºC
Exact Mass	187.024506
PSA	29.43000
LogP	3.95
Vapour Pressure	2.0±0.3 mmHg at 25°C
Index of Refraction	1.467-1.469
InChIKey	SXJYSIBLFGQAND-UHFFFAOYSA-N
SMILES	O=C=Nc1cccc(C(F)(F)F)c1

This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.

3-(Trifluoromethyl)phenyl isocyanate MSDS(Chinese)

This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NR0200000

CHEMICAL NAME :: Isocyanic acid, (m-trifluoromethylphenyl) ester

CAS REGISTRY NUMBER :: 329-01-1

BEILSTEIN REFERENCE NO. :: 0744880

LAST UPDATED :: 199806

DATA ITEMS CITED :: 11

MOLECULAR FORMULA :: C8-H4-F3-N-O

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 975 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - cyanosis

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

TYPE OF TEST :: LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 328 mg/m3/1H

TOXIC EFFECTS :: Sense Organs and Special Senses (Olfaction) - deviated nasal septum Lungs, Thorax, or Respiration - other changes Gastrointestinal - other changes

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0535360

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 975 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - cyanosis

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 3300 mg/m3

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - cyanosis

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 871 mg/kg

TOXIC EFFECTS :: Tumorigenic - active as anti-cancer agent

REFERENCE :: CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 39,2204,1979

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 478 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - cyanosis

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 11300 ug/m3/4H/17W-I

TOXIC EFFECTS :: Brain and Coverings - other degenerative changes Cardiac - other changes Liver - other changes

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 11300 ug/m3/2H/11W-I

TOXIC EFFECTS :: Brain and Coverings - other degenerative changes Cardiac - other changes Liver - other changes

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.

Symbol	GHS02, GHS06, GHS08
Signal Word	Danger
Hazard Statements	H226-H302-H315-H317-H330-H334-H335
Precautionary Statements	P260-P280-P284-P310
Personal Protective Equipment	Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes	T+:Verytoxic;
Risk Phrases	R21/22;R26;R36/37/38;R42
Safety Phrases	S23-S28-S45-S36/37/39-S28A-S26-S36/37-S22-S9
RIDADR	UN 3384 6.1/PG 1
WGK Germany	2
RTECS	NR0200000
Packaging Group	II
Hazard Class	6.1
HS Code	2929109000

This table lists upstream starting materials and downstream derivative products related to this chemical.

Precursor 6
CAS#:32315-10-9 Triphosgene CAS#:98-16-8 3-(Trifluoromet... CAS#:75-44-5 phosgene CAS#:69563-05-9 1,1,1-trimethyl...
CAS#:503-38-8 Diphosgene CAS#:2164-17-2 Fluometuron
DownStream 10
CAS#:29209-09-4 2-Methyl-3-oxo-... CAS#:126938-43-0 1-phenylmethoxy... CAS#:330796-24-2 Hedgehog-IN-7d CAS#:2164-17-2 Fluometuron
CAS#:86927-99-3 (3-diethylamino... CAS#:88452-29-3 1-benzyl-1-buty... CAS#:88808-39-3 3-[3-(trifluoro... CAS#:78614-24-1 methyl 3-[[3-(t...
CAS#:79513-91-0 1-(2,6-dimethyl... CAS#:89676-71-1 4-[3-(trifluoro...

This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.

HS Code	2929109000
Summary	2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

This table lists relevant public references with title, journal and publication metadata for this compound.

Activity of a new antipseudomonal cephalosporin, CXA-101 (FR264205), against carbapenem-resistant and multidrug-resistant Pseudomonas aeruginosa clinical strains.

Antimicrob. Agents Chemother. 54 , 846-51, (2010)

The activity of the new cephalosporin CXA-101 (CXA), previously designated FR264205, was evaluated against a collection of 236 carbapenem-resistant P. aeruginosa isolates, including 165 different clon...

Effects of ring substituents on enantioselective recognition of amino alcohols and acids in uryl-based binol receptors. Nandhakumar R, et al.

Tetrahedron 64(33) , 7704-8, (2008)

The Interaction of Amphotericin B with Cholesteryl Trifluoromethylphenyl-carbamate. Vijan LE, et al.

Rev. Chim. (Bucharest, Rom.) 60(2) , 142-6, (2009)

This table contains target information, in‑vitro & in‑vivo assay data for this compound.

Name: Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: lu...
Source: 824
External Id: CYP273

Name: qHTS assay to identify small molecule antagonists of the peroxisome proliferator-acti...
Source: 824
Target: N/A
External Id: PPARGV841

Name: qHTS assay to identify small molecule agonists of the TGF-beta/Smad signaling pathway...
Source: 824
Target: N/A
External Id: TGF788

Name: qHTS assay to identify small molecule antagonists of the TGF-beta/Smad signaling path...
Source: 824
Target: N/A
External Id: TGF602

Name: qHTS assay to test for compound auto fluorescence at 535 nm (green) in HEK293 cell fr...
Source: 824
Target: N/A
External Id: SPEC167MG

Name: p53 small molecule agonists, cell-based qHTS assay: qHTS cell viability counter scree...
Source: 824
Target: N/A
External Id: P53600

Name: qHTS assay to identify small molecule agonists of the peroxisome proliferator-activat...
Source: 824
Target: N/A
External Id: PPARDV813

Name: qHTS assay to test for compound auto fluorescence at 590 nm (red) in HEK293 cell free...
Source: 824
Target: N/A
External Id: SPEC167MR

Name: p53 small molecule agonists, cell-based qHTS assay with rat liver microsomes: qHTS ce...
Source: 824
Target: N/A
External Id: P53MS958

Name: qHTS assay to test for compound auto fluorescence at 535 nm (green) in HEK293 cells
Source: 824
Target: N/A
External Id: SPEC167CG

Total 187, Current Page 1 of 19

This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.

α,α,α-Trifluoro-m-tolyl Isocyanate

3-Isocyanatobenzotrifluoride

3-trifluoromethylisocyanate

a,a,a-Trifluoro-m-tolyl isocyanate

3-CF3phenylisocyanate

3-(Trifluoromethyl)phenyl Isocyanate

Isocyanobenzotrifluoride

m-trifluoromethylphenyl isocyanate

MFCD00002020

alpha,alpha,alpha-Trifluoro-m-tolyl isocyanate

1-Isocyanato-3-(trifluoromethyl)benzene

Isocyanic Acid 3-(Trifluoromethyl)phenyl Ester

EINECS 206-341-3

Sorafenib Impurity 17

This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.

Q: What is the InChIKey of 1-isocyanato-3-(trifluoromethyl)benzene?

A: InChIKey of 1-isocyanato-3-(trifluoromethyl)benzene is SXJYSIBLFGQAND-UHFFFAOYSA-N.

Q: What is the LogP of 1-isocyanato-3-(trifluoromethyl)benzene?

A: LogP of 1-isocyanato-3-(trifluoromethyl)benzene is 3.95.

Q: What is the molecular formula of 1-isocyanato-3-(trifluoromethyl)benzene?

A: Molecular formula of 1-isocyanato-3-(trifluoromethyl)benzene is C8H4F3NO.

Q: What is the melting point of 1-isocyanato-3-(trifluoromethyl)benzene?

A: Melting point of 1-isocyanato-3-(trifluoromethyl)benzene is -26 °C.

Q: What are the upstream materials of 1-isocyanato-3-(trifluoromethyl)benzene?

A: Related upstream materials(CAS) of 1-isocyanato-3-(trifluoromethyl)benzene: 32315-10-9;98-16-8;75-44-5;69563-05-9;503-38-8;2164-17-2.

Q: What is the English name of 1-isocyanato-3-(trifluoromethyl)benzene?

A: The English name of 1-isocyanato-3-(trifluoromethyl)benzene is 1-isocyanato-3-(trifluoromethyl)benzene.

Q: What is the SMILES notation of 1-isocyanato-3-(trifluoromethyl)benzene?

A: SMILES notation of 1-isocyanato-3-(trifluoromethyl)benzene is O=C=Nc1cccc(C(F)(F)F)c1.

Q: What is the CAS number of 1-isocyanato-3-(trifluoromethyl)benzene?

A: CAS number of 1-isocyanato-3-(trifluoromethyl)benzene is 329-01-1.

Q: What is the safety information for 1-isocyanato-3-(trifluoromethyl)benzene?

A: Safety information for 1-isocyanato-3-(trifluoromethyl)benzene: S23-S28-S45-S36/37/39-S28A-S26-S36/37-S22-S9.

Q: What is the polar surface area (PSA) of 1-isocyanato-3-(trifluoromethyl)benzene?

A: Polar surface area (PSA) of 1-isocyanato-3-(trifluoromethyl)benzene is 29.43000.

This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.

Shanghai Nianxing Industrial Co., Ltd

Dayang Chem (Hangzhou) Co., Ltd.

Henan Tianfu Chemical Co., Ltd.

The content on this webpage is sourced from various professional data sources. If you have any questions or concerns regarding the content, please feel free to contact service1@chemsrc.com.

Shanghai Nianxing Industrial Co., Ltd
China
Product Name: 3-(Trifluoromethyl)phenyl isocyanate
Price: Check
Purity: 95.0%
Delivery: 10 Day
Contact: Yang
Email: sales@echemcloud.com

Dayang Chem (Hangzhou) Co., Ltd.
China
Product Name: 3-(Trifluoromethyl)phenyl isocyanate
Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
Purity: 98.0%
Delivery: Inquiry
Contact: Ms Wang
Email: enquiry@dycnchem.com

Henan Tianfu Chemical Co., Ltd.
China
Product Name: 1-isocyanato-3-(trifluoromethyl)benzene
Price: $Inquiry/1kg $Inquiry/25kg $Inquiry/1000kg $Inquiry/10ton
Purity: 99.0%
Delivery: Inquiry
Contact: Anson
Email: info@tianfuchem.com

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3-(Trifluoromethyl)phenyl isocyanate

Names

Chemical & Physical Properties

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

Safety Information

Precursor & DownStream

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Articles3

3-(Trifluoromethyl)phenyl isocyanateBioassay

Synonyms

3-(Trifluoromethyl)phenyl isocyanate | FAQ

3-(Trifluoromethyl)phenyl isocyanatefactory

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