3-(Trifluoromethyl)phenyl isocyanate

C₈H₄F₃NOCAS 329-01-1187.12 g/mol

Open in Covalent MOL file

Alkyl halide Isocyanate

Properties

Molecular formula: C₈H₄F₃NO
Molar mass: 187.12 g/mol
Exact mass: 187.0245 Da
Density: 1.3455 g/mL (at 20 °C)
Boiling point: 54 °C (at 11 Torr)
logP: 2.67Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor94.1% of notifiers
H302 Harmful if swallowed94.1% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction86.3% of notifiers
H319 Causes serious eye irritation13.7% of notifiers
H330 Fatal if inhaled96.1% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled92.2% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

329-01-1

SMILES

O=C=Nc1cccc(C(F)(F)F)c1

InChIKey

SXJYSIBLFGQAND-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H

Weigh it out

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

Names and synonyms

7 names

Benzene, 1-isocyanato-3-(trifluoromethyl)-
Isocyanic acid, α,α,α-trifluoro-m-tolyl ester
1-Isocyanato-3-(trifluoromethyl)benzene
m-(Trifluoromethyl)phenyl isocyanate
α,α,α-Trifluoro-3-tolyl isocyanate
α,α,α-Trifluoro-m-tolyl isocyanate
1-(Trifluoromethyl)-3-[isocyanato]benzene

Work with 3-(Trifluoromethyl)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

3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-270 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-367 % similar 1,3-Diisocyanatobenzene123-61-561 % similar 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-457 % similar 3-Fluorophenyl isocyanate404-71-756 % similar 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate139057-86-654 % similar 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-654 % similar 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate69922-27-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-8 4-(Trifluoromethyl)phenyl isocyanate1548-13-6 2-(Trifluoromethyl)phenyl isocyanate2285-12-3 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-3 4-(Trifluoromethoxy)benzonitrile332-25-2 3-(Trifluoromethoxy)benzonitrile52771-22-9 2-(Trifluoromethoxy)benzonitrile63968-85-4

Elsewhere

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