CAS 182500-26-1 2-(Trifluoromethoxy)phenyl Isocyanate (HCID 608953)

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Basic information

CAS: 182500-26-1
Standard SMILES: O=C=Nc1ccccc1OC(F)(F)F
InChIKey: CTMGYQHKKIEXKF-UHFFFAOYSA-N
Molecular formula: C8H4F3NO2
Average molar mass: 203.12 g/mol
Monoisotopic mass: 203.01941286

Names & identifiers

Preferred name: 2-(Trifluoromethoxy)phenyl Isocyanate
IUPAC: 1-isocyanato-2-(trifluoromethoxy)benzene
English name: 2-(Trifluoromethoxy)phenyl isocyanate
Molecular formula: C8H4F3NO2
Molecular weight: 203.12

Names & synonyms

2-(Trifluoromethoxy)phenyl isocyanate182500-26-1DTXSID80346034RefChem:84899DTXCID70297107624-253-7CTMGYQHKKIEXKF-UHFFFAOYSA-N1-Isocyanato-2-(trifluoromethoxy)benzene2-trifluoromethoxyphenylisocyanateBenzene, 1-isocyanato-2-(trifluoromethoxy)-MFCD001341601-ISOCYANATO-2-TRIFLUOROMETHOXY-BENZENE

Show more names

TIMTEC-BB SBB0066692-(Trifluoromethoxy)phenyl iTrifluoromethoxy)phenyl isocyanateO-TRIFLUOROMETHOXYPHENYLISOCYANATE2-(Trifluoromethoxy)phenyl isocyate2-(Trifluoromethoxy)phenylisocyanate92%2-(Trifluoromethoxy)phenylisocyanate97%2-(Trifluoromethoxy)phenyl isocyanate 97%

SCHEMBL12069trifluoromethoxyphenyl isocyanatetrifluoromethoxy-phenyl isocyanateT2913EN300-147121T71974Isocyanic Acid 2-(Trifluoromethoxy)phenyl Ester2-(trifluoromethoxy)benzenisocyanate

Database identifiers

CAS: 182500-26-1

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 235

Physicochemical properties

Boiling point: 52 · 52-55 °C (15 mmHg)
Density: 1.35 g/mL · 1.35 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.455(lit.)
Flash point: 140 °F · 140 °F
storage temp.: 0 · 0-6°C
form: clear liquid
color: Colorless to Light yellow
Sensitive: Moisture Sensitive
CAS DataBase Reference: 182500 · 182500-26-1(CAS DataBase Reference)
Symbol(GHS): 2 · GHS02,GHS05,GHS06,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H301-H315-H317-H318-H334-H335
Precautionary statements: 210 · P210-P233-P280-P301+P310-P303+P361+P353-P305+P351+P338
Hazard Codes: T,F,Xn
Risk Statements: 25 · 25-37/38-41-36/37/38-20/21/22

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 3 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (97.5%)；STOT SE 3 (100%)

Safety data

wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 25-37/38-41-36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06,GHS08
hazard_code: T,F,Xn
hazard_note: Irritant

Chemistry & industry

Applications

Uses2-Trifluoromethoxyphenyl Isocyanate is a reactant used in the synthesis and characterization of novel pyrazole-4-carboxamide derivatives displaying nematocidal activity.