4-(Trifluoromethoxy)phenol

C₇H₅F₃O₂CAS 828-27-3178.11 g/mol

Open in Covalent MOL file

Alkyl halide Ether Phenol

Properties

Molecular formula: C₇H₅F₃O₂
Molar mass: 178.11 g/mol
Exact mass: 178.0242 Da
Boiling point: 90 °C (at 4.5 Torr)
logP: 2.29Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed10.1% of notifiers
H302 Harmful if swallowed46.1% of notifiers
H312 Harmful in contact with skin46.1% of notifiers
H315 Causes skin irritation52.8% of notifiers
H319 Causes serious eye irritation48.3% of notifiers
H332 Harmful if inhaled46.1% of notifiers
H335 May cause respiratory irritation51.7% of notifiers

Aggregated from 89 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

828-27-3

SMILES

Oc1ccc(OC(F)(F)F)cc1

InChIKey

WDRJNKMAZMEYOF-UHFFFAOYSA-N

InChI

InChI=1S/C7H5F3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H

Weigh it out

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

Names and synonyms

3 names

Phenol, 4-(trifluoromethoxy)-
Phenol, p-(trifluoromethoxy)-
p-(Trifluoromethoxy)phenol

Work with 4-(Trifluoromethoxy)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

1-Bromo-4-(trifluoromethoxy)benzene407-14-762 % similar 1-Fluoro-4-(trifluoromethoxy)benzene352-67-058 % similar (Trifluoromethoxy)benzene456-55-356 % similar 1-Iado-4-(trifluoromethoxy)benzene103962-05-656 % similar 4-(Trifluoromethoxy)thiophenol169685-29-456 % similar p-tert-Butoxyphenol2460-87-956 % similar 1-Chloro-4-(trifluoromethoxy)benzene461-81-456 % similar 4-(Trifluoromethoxy)aniline461-82-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Trifluoromethoxyphenol32858-93-8 3-(Trifluoromethoxy)phenol827-99-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook