1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene

Modify Date: 2026-08-23 18:46:42

1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene structure	Common Name	1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene
	CAS Number	2889-58-9	Molecular Weight	201.26400
	Density	0.92g/cm3	Boiling Point	275.6ºC at 760mmHg
	Molecular Formula	C₁₃H₁₅NO	Melting Point	N/A
	MSDS	N/A	Flash Point	84ºC

Summary: 1-(2-Iso cyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene, CAS number 2889-58-9, molecular formula C13H15NO, molecular weight 201.26400. For research-use only, not for medical or clinical usage.

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

Name	1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene

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

Density	0.92g/cm3
Boiling Point	275.6ºC at 760mmHg
Molecular Formula	C₁₃H₁₅NO
Molecular Weight	201.26400
Flash Point	84ºC
Exact Mass	201.11500
PSA	29.43000
LogP	3.29060
Vapour Pressure	0.00504mmHg at 25°C
Index of Refraction	1.497
InChIKey	JRLLJITWABKEKE-UHFFFAOYSA-N
SMILES	C=C(C)c1ccc(C(C)(C)N=C=O)cc1

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

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NQ9240000

CHEMICAL NAME :: Isocyanic acid, p-isopropenyl-alpha,alpha-dimethylbenzyl ester

CAS REGISTRY NUMBER :: 2889-58-9

LAST UPDATED :: 199712

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C13-H15-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 :: 4400 mg/kg

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - other changes Gastrointestinal - hypermotility, diarrhea Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :: ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,159,1992

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: >2 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,159,1992

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

RIDADR	UN 2206
Packaging Group	II
Hazard Class	6.1(a)

This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.

ISOCYANIC ACID

CAS#:75-13-8

p-diisopropenyl...

CAS#:1605-18-1

1-(2-isocyanato...

CAS#:2889-58-9

Learn More

Literature: Hoover,F.W.; Rothrock,H.S. Journal of Organic Chemistry, 1964 , vol. 29, p. 143 - 145

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

Precursor 2
CAS#:75-13-8 ISOCYANIC ACID CAS#:1605-18-1 p-diisopropenyl...
DownStream 0

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

Q: What is the English name of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: The English name of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene.

Q: What is the CAS number of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: CAS number of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is 2889-58-9.

Q: What is the polar surface area (PSA) of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: Polar surface area (PSA) of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is 29.43000.

Q: What is the molecular weight of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: Molecular weight of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is 201.26400.

Q: What is the SMILES notation of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: SMILES notation of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is C=C(C)c1ccc(C(C)(C)N=C=O)cc1.

Q: What is the molecular formula of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: Molecular formula of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is C13H15NO.

Q: What are the upstream materials of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: Related upstream materials(CAS) of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene: 75-13-8;1605-18-1.

Q: What is the LogP of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: LogP of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is 3.29060.

Q: What is the boiling point of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: Boiling point of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is 275.6ºC at 760mmHg.

Q: What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene?

A: InChIKey of 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene is JRLLJITWABKEKE-UHFFFAOYSA-N.

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1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene

Names

Chemical & Physical Properties

Toxicological Information

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

Safety Information

Synthetic Route

Precursor & DownStream

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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.