4-(Trifluoromethoxy)phenyl isocyanate

C₈H₄F₃NO₂CAS 35037-73-1203.12 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

H302 Harmful if swallowed97.9% of notifiers
H312 Harmful in contact with skin83% of notifiers
H315 Causes skin irritation93.6% of notifiers
H319 Causes serious eye irritation93.6% of notifiers
H332 Harmful if inhaled91.5% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled10.6% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 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

35037-73-1

SMILES

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

InChIKey

LGPKFIGMLPDYEA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-isocyanato-4-(trifluoromethoxy)-
1-Isocyanato-4-(trifluoromethoxy)benzene
p-(Trifluoromethoxy)phenyl isocyanate
Isocyanato-4-(trifluoromethoxy)benzene

Work with 4-(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

4-(Trifluoromethoxy)phenyl isothiocyanate64285-95-664 % similar p-Phenylene diisocyanate104-49-456 % similar 4-(Trifluoromethyl)phenyl isocyanate1548-13-655 % similar 4-Methoxyphenyl isocyanate5416-93-355 % similar 4-Phenoxyphenyl isocyanate59377-19-453 % similar 2,2-Bis(4-isocyanatophenyl)hexafluoropropane10224-18-751 % similar 4-Fluorophenyl isocyanate1195-45-550 % similar 1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene24032-84-650 % similar

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

Same formula

2-(Trifluoromethoxy)phenyl isocyanate182500-26-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook