CAS 329-01-1|3-(Trifluoromethyl)phenyl isocyanate

Introduction：Basic information about CAS 329-01-1|3-(Trifluoromethyl)phenyl isocyanate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Chemical & Physical Properties
3. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
4. Safety Information
5. Customs
6. Articles3
7. Synonyms

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	ChineseUSA	Flash Point	58 ºC
Symbol	GHS02, GHS06, GHS08	Signal Word	Danger

Names

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

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
InChIKey	SXJYSIBLFGQAND-UHFFFAOYSA-N
SMILES	O=C=Nc1cccc(C(F)(F)F)c1

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

Customs

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

Articles3

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)

Synonyms

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

Recommended......