3-(Trifluoromethoxy)phenol

C₇H₅F₃O₂CAS 827-99-6178.11 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
logP: 2.29Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed87.8% of notifiers
H312 Harmful in contact with skin87.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled87.8% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, 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

827-99-6

SMILES

C1=CC(=CC(=C1)OC(F)(F)F)O

InChIKey

UWLJERQTLRORJN-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-(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

3-(Trifluoromethoxy)iodobenzene198206-33-661 % similar 3-(Trifluoromethoxy)fluorobenzene1077-01-660 % similar 1-Chloro-3-(trifluoromethoxy)benzene772-49-660 % similar 3-(Trifluoromethoxy)benzenethiol220239-66-758 % similar 3-(Trifluoromethoxy)anisole142738-94-156 % similar 3-(Trifluoromethoxy)aniline1535-73-556 % similar 1-Bromo-3-(trifluoromethoxy)benzene2252-44-056 % similar 3-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride)179113-90-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Trifluoromethoxyphenol32858-93-8 4-(Trifluoromethoxy)phenol828-27-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook