4-(Trifluoromethyl)phenyl isocyanate

C₈H₄F₃NOCAS 1548-13-6187.12 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: 1.3363 g/mL (at 20 °C)
Boiling point: 58–59 °C (at 10 Torr)
logP: 2.67Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed48.2% of notifiers
H312 Harmful in contact with skin47% of notifiers
H315 Causes skin irritation55.4% of notifiers
H319 Causes serious eye irritation55.4% of notifiers
H332 Harmful if inhaled47% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled54.2% of notifiers
H335 May cause respiratory irritation54.2% of notifiers

Aggregated from 83 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

1548-13-6

SMILES

O=C=Nc1ccc(C(F)(F)F)cc1

InChIKey

QZTWVDCKDWZCLV-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)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-4-(trifluoromethyl)-
Isocyanic acid, α,α,α-trifluoro-p-tolyl ester
1-Isocyanato-4-(trifluoromethyl)benzene
p-Trifluoromethylphenyl isocyanate
α,α,α-Trifluoro-p-tolyl isocyanate
Trifluoro-p-tolyl isocyanate
p-Trifluorophenyl isocyanate

Work with 4-(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

2,2-Bis(4-isocyanatophenyl)hexafluoropropane10224-18-767 % similar 3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-266 % similar p-Phenylene diisocyanate104-49-463 % similar 4-(Trifluoromethyl)phenyl isothiocyanate1645-65-460 % similar 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-457 % similar 4-Fluorophenyl isocyanate1195-45-555 % similar 1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene24032-84-655 % similar 4-(Trifluoromethoxy)phenyl isocyanate35037-73-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-8 2-(Trifluoromethyl)phenyl isocyanate2285-12-3 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-3 3-(Trifluoromethyl)phenyl isocyanate329-01-1 4-(Trifluoromethoxy)benzonitrile332-25-2 3-(Trifluoromethoxy)benzonitrile52771-22-9 2-(Trifluoromethoxy)benzonitrile63968-85-4

Elsewhere

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