3,5-Bis(trifluoromethyl)phenyl isocyanate

C₉H₃F₆NOCAS 16588-74-2255.12 g/mol

Open in Covalent MOL file

Alkyl halide Isocyanate

Properties

Molecular formula: C₉H₃F₆NO
Molar mass: 255.12 g/mol
Exact mass: 255.0119 Da
Boiling point: 63 °C (at 14 Torr)
logP: 3.69Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin87.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled12.8% of notifiers
H332 Harmful if inhaled87.2% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled17% of notifiers
H335 May cause respiratory irritation100% 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, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

16588-74-2

SMILES

O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

InChIKey

NRSSOFNMWSJECS-UHFFFAOYSA-N

InChI

InChI=1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-isocyanato-3,5-bis(trifluoromethyl)-
Isocyanic acid, α,α,α,α′,α′,α′-hexafluoro-3,5-xylyl ester
1-Isocyanato-3,5-bis(trifluoromethyl)benzene
3,5-Di(trifluoromethyl)phenyl isocyanate

Work with 3,5-Bis(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-(Trifluoromethyl)phenyl isocyanate329-01-170 % similar 4-(Trifluoromethyl)phenyl isocyanate1548-13-666 % similar 3,5-Bis(trifluoromethyl)phenyl isothiocyanate23165-29-960 % similar 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-453 % similar 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate139057-86-650 % similar 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-650 % similar 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate69922-27-650 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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