CAS 2285-12-3 2-(Trifluoromethyl)phenyl isocyanate (HCID 16794)

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Basic information

CAS: 2285-12-3
Standard SMILES: O=C=Nc1ccccc1C(F)(F)F
InChIKey: GZWGTVZRRFPVAS-UHFFFAOYSA-N
Molecular formula: C8H4F3NO
Average molar mass: 187.12 g/mol
Monoisotopic mass: 187.02449841

Names & identifiers

Preferred name: 2-(Trifluoromethyl)phenyl isocyanate
IUPAC: 1-isocyanato-2-(trifluoromethyl)benzene
English name: 2-(Trifluoromethyl)phenyl isocyanate
Molecular formula: C8H4F3NO
Molecular weight: 187.12

Names & synonyms

2-(Trifluoromethyl)phenyl isocyanate1-Isocyanato-2-(trifluoromethyl)benzenealpha,alpha,alpha-Trifluoro-o-tolyl isocyanateUWK587J8BWBRN 0977056o-(Trifluoromethyl)phenyl isocyanateISOCYANIC ACID, (alpha,alpha,alpha-TRIFLUORO-o-TOLYL) ESTER2-TrifluoromethylphenylaisocyanateDTXSID10177393EINECS 218-925-5Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-o-tolyl ester.alpha.,.alpha.,.alpha.-Trifluoro-o-tolyl isocyanate

Show more names

Apixaban Impurity 113TrifluoroMethyl)phenyl isocyanaα,α,α-trifluoro-o-tolyl isocyanateà,à,à-trifluoro-o-tolyl isocyanate2-(TRIFLUOROMETHYL)PHENYL ISOCYATEα,α,α-Trifluoro-o-tolyl Isocyanatea,a,a-Trifluoro-o-tolyl isocyanate.

RefChem:84905DTXCID3099884Isocyanic acid, alpha,alpha,alpha-trifluoro-o-tolyl esterGZWGTVZRRFPVAS-UHFFFAOYSA-NInChI=1/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-42285-12-32-(TRIFLUOROMETHyl)phenylisoCYANATEBenzene, 1-isocyanato-2-(trifluoromethyl)-

Database identifiers

CAS: 2285-12-3
PubChem CID: 16794
DTXSID: DTXSID10177393
UNII: UWK587J8BW
EC Number: 218-925-5
Nikkaji: J169D

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 220

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point: 75 °C · 75°C 40mm
Density: 1.238 g/mL · 1.238 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4755(lit.)
Flash point: 138 °F · 138 °F
storage temp.: 0 · 0-6°C
form: Liquid
Specific Gravity: 1.238 · 1.238
color: Clear colorless to light yellow
Water Solubility: Hydrolyzes in water.
Sensitive: Lachrymatory
BRN: 977056 · 977056
CAS DataBase Reference: 2285 · 2285-12-3(CAS DataBase Reference)
FDA UNII: 587 J8BW · UWK587J8BW

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 45.1% (37 of 82) of reports.

Warning

H226 (54.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 82 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (54.9%)

Safety data

wgk: 2
rtecs: NR0201000
ridadr: UN 3384 6.1/PG 1
hs_code: 29291090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS02,GHS06,GHS08
hazard_code: Xi,T
hazard_note: Toxic/Lachrymatory/Keep Cold
safety_code: 26-27-36/37/39
hazard_class: 6.1
packing_group: II
Hazard statements: H226-H315-H319-H335-H302-H330-H334
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Chemistry & industry

Applications

Uses2-(Trifluoromethyl)phenyl isocyanate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.