5-Fluoro-2-(trifluoromethyl)phenol

C₇H₄F₄OCAS 243459-91-8180.10 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Phenol

Properties

Molecular formula: C₇H₄F₄O
Molar mass: 180.10 g/mol
Exact mass: 180.0198 Da
logP: 2.55Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed71.4% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H314 Causes severe skin burns and eye damage57.1% of notifiers
H315 Causes skin irritation28.6% of notifiers
H319 Causes serious eye irritation42.9% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation28.6% of notifiers

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

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

243459-91-8

SMILES

C1=CC(=C(C=C1F)O)C(F)(F)F

InChIKey

QWLZSSYHAJSEHU-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F4O/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3,12H

Weigh it out

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

Work with 5-Fluoro-2-(trifluoromethyl)phenol

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

2,4-Difluorobenzotrifluoride64248-61-959 % similar 4-Fluoro-1,2-benzenediol367-32-856 % similar 2-Bromo-4-fluoro-1-(trifluoromethyl)benzene351003-21-955 % similar 4-Fluoro-2-methyl-1-(trifluoromethyl)benzene80245-26-755 % similar 5-Fluoro-2-(trifluoromethyl)aniline827-20-355 % similar 5-Fluoro-2-(trifluoromethyl)benzenemethanol238742-82-055 % similar 1,4-Difluoro-2-(trifluoromethyl)benzene393-38-453 % similar 2,5-Difluorophenol2713-31-752 % similar

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

Same formula

3-(Trifluoromethoxy)fluorobenzene1077-01-6 4-Fluoro-2-(trifluoromethyl)phenol130047-19-7 2-Fluoro-5-(trifluoromethyl)phenol141483-15-0 3-Fluoro-5-(trifluoromethyl)phenol172333-87-8 2-Fluoro-3-(trifluoromethyl)phenol207291-85-8 1-Fluoro-2-(trifluoromethoxy)benzene2106-18-5 2,3,5,6-Tetrafluoroanisole2324-98-3 1-Fluoro-4-(trifluoromethoxy)benzene352-67-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook