3-(Trifluoromethyl)phenyl isocyanate

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Names

[ CAS No. ]:
329-01-1

[ Name ]:
3-(Trifluoromethyl)phenyl isocyanate

[Synonym ]:
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
Benzene, 1-isocyanato-3-(trifluoromethyl)-
1-Isocyanato-3-(trifluoromethyl)benzene
Isocyanic Acid 3-(Trifluoromethyl)phenyl Ester
EINECS 206-341-3
Sorafenib Impurity 17

Chemical & Physical Properties

[ 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

MSDS

Click to get detail MSDS

Toxicological Information

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

Safety Information

[ 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

Precursor & DownStream

Precursor

DownStream

2-Methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,2-b enzothiazine-4-carboxamide 1,1-dioxide
1-phenylmethoxy-3-[3-(trifluoromethyl)phenyl]urea
Hedgehog-IN-7d
Fluometuron
(3-diethylaminophenyl) N-[3-(trifluoromethyl)phenyl]carbamate
1-benzyl-1-butyl-3-[3-(trifluoromethyl)phenyl]urea
3-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decane-2,4-dione
methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate
1-(2,6-dimethylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-dione

Customs

[ HS Code ]: 2929109000

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

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4-bromo-3-(trifluoromethyl)phenyl isocyanate
4-nitro-3-(trifluoromethyl)phenyl isocyanate
4-Chloro-3-(trifluoromethyl)phenyl isocyanate
4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
2-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
4-isocyanato-1-methylsulfanyl-2-(trifluoromethyl)benzene