4-Hydroxy-3-(trifluoromethyl)benzonitrile

C₈H₄F₃NOCAS 124811-71-8187.12 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Phenol

Properties

Molecular formula: C₈H₄F₃NO
Molar mass: 187.12 g/mol
Exact mass: 187.0245 Da
logP: 2.28Crippen estimate
Polar surface area: 44.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled14.3% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

124811-71-8

SMILES

C1=CC(=C(C=C1C#N)C(F)(F)F)O

InChIKey

QXIFYONUKBXFTH-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-Hydroxy-3-(trifluoromethyl)benzonitrile

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-Fluoro-3-(trifluoromethyl)benzonitrile67515-59-762 % similar 4-Bromo-3-(trifluoromethyl)benzonitrile1735-53-160 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-260 % similar 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-160 % similar 2-Amino-5-cyanobenzotrifluoride327-74-260 % similar 3,4-Dihydroxybenzonitrile17345-61-858 % similar 3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-157 % similar 4-Cyano-2-fluorophenol405-04-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Trifluoromethyl)phenyl isocyanate1548-13-6 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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