2-(Trifluoromethoxy)phenyl isocyanate

C₈H₄F₃NO₂CAS 182500-26-1203.12 g/mol

Open in Covalent MOL file

Alkyl halide Ether Isocyanate

Properties

Molecular formula: C₈H₄F₃NO₂
Molar mass: 203.12 g/mol
Exact mass: 203.0194 Da
logP: 2.55Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage97.5% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

182500-26-1

SMILES

C1=CC=C(C(=C1)N=C=O)OC(F)(F)F

InChIKey

CTMGYQHKKIEXKF-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-(Trifluoromethoxy)phenyl isocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-166 % similar 2-Methoxyphenyl isocyanate700-87-857 % similar 2-Phenoxyphenylisocyanate59377-20-756 % similar 2-(Trifluoromethoxy)benzenesulfonyl isocyanate99722-81-354 % similar 2-(Trifluoromethyl)phenyl isocyanate2285-12-353 % similar 2-Ethoxyphenyl isocyanate5395-71-153 % similar 2-Fluorophenyl isocyanate16744-98-249 % similar 1-Fluoro-2-(trifluoromethoxy)benzene2106-18-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(Trifluoromethoxy)phenyl isocyanate35037-73-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook