3-(Trifluoromethyl)phenyl isocyanate

CAS No.：329-01-1

Other grades of this product :

3-(Trifluoromethyl)phenyl isocyanate Basic information

Synthesis

Product Name:	3-(Trifluoromethyl)phenyl isocyanate
Synonyms:	1-isocyanato-3-(trifluoromethyl)-benzen;1-Isocyanato-3-(trifluoromethyl)benzene;3-Trifluoromethylphenylcyanate;alpha,alpha,alpha-Trifluoro-3-tolyl isocyanate;alpha,alpha,alpha-Trifluoro-meta-tolylisocyanate;benzene-1-isocyanato-3-(trifluoromethyl)-;Isocyanic acid m-trifluoromethylphenyl ester;Isocyanic acid, alpha,alpha,alpha-trifluoro-m-tolyl ester
CAS:	329-01-1
MF:	C8H4F3NO
MW:	187.12
EINECS:	206-341-3
Product Categories:	Phenyl isocyanate&Phenyl isothiocyanate
Mol File:	329-01-1.mol

3-(Trifluoromethyl)phenyl isocyanate Chemical Properties

Melting point	-26 °C
Boiling point	54 °C11 mm Hg(lit.)
density	1.359 g/mL at 25 °C(lit.)
vapor pressure	2.44 psi ( 20 °C)
refractive index	n20/D 1.467(lit.)
Fp	138 °F
storage temp.	Keep Cold
solubility	soluble in Toluene
form	clear liquid
color	Colorless to Almost colorless
Specific Gravity	1.359
Water Solubility	5.46g/L at 25℃
Sensitive	Lachrymatory
BRN	744880
LogP	2.04
CAS DataBase Reference	329-01-1(CAS DataBase Reference)
NIST Chemistry Reference	Benzene, 1-isocyanato-3-(trifluoromethyl)-(329-01-1)
EPA Substance Registry System	3-Trifluoromethylphenyl isocyanate (329-01-1)

Safety Information

Hazard Codes	Xn,T,T+
Risk Statements	20/22-37/38-42-36/37/38-26-21/22-22
Safety Statements	23-28-45-36/37/39-28A-26-36/37-22-9
RIDADR	UN 3384 6.1/PG 1
WGK Germany	2
RTECS	NR0200000
F	10
Hazard Note	Toxic/Lachrymatory/Keep Cold
TSCA	Yes
HazardClass	6.1
PackingGroup	II
HS Code	29291090

MSDS Information

Provider	Language
SigmaAldrich	English
ACROS	English
ALFA	English

3-(Trifluoromethyl)phenyl isocyanate Usage And Synthesis

Synthesis	The preparation method is as follows: adding 3-trifluoromethylaniline and chlorobenzene to the reaction flask, stirring, mixing and dissolving it, cooling to 0-10° C., introducing dry hydrogen chloride to make it saturated, and then adding N,N-diisopropylamine. Butyl chloromethylamide, heated to 50°C and kept for 30min, and then introduced phosgene. After a certain amount of phosgene was introduced, the reaction was completed. Then the material is distilled and desolubilized to obtain the finished product.
Chemical Properties	colorless to light yellow liquid
Uses	3-?(Trifluoromethyl)?phenyl Isocyanate is a reagent used in the synthesis of heme-regulated inhibitor as selective activators of the eukaryotic inhibition factor Alpha (eIF2α) phosphorylation arm of the endoplasmic reticulum stress response. Influences cell proliferation, cell differentiaton and adaptation to stress. Also a reagent in the preparation of sorafenib derivatives.
Flammability and Explosibility	Notclassified
Safety Profile	Moderately toxic by ingestion, inhalation, and intraperitoneal routes. A lachrymator. Flammable liquid when exposed to heat, sparks, or flame. When heated to decomposition it emits very toxic fumes of NOx and F-. See also ISOCYANATES and FLUORIDES.

3-(Trifluoromethyl)phenyl isocyanate Preparation Products And Raw materials

Raw materials

Sodium hydroxide-->Hydrochloric acid-->Ethyl acetate-->Tetrahydrofuran-->Dichloromethane-->Triethylamine-->Sodium bicarbonate-->Nitrogen-->Chlorobenzene-->Triphosgene-->3-Aminobenzotrifluoride-->1-Chloro-2-methylpropane

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