3-(Trifluoromethoxy)fluorobenzene

C₇H₄F₄OCAS 1077-01-6180.10 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ether

Properties

Molecular formula: C₇H₄F₄O
Molar mass: 180.10 g/mol
Exact mass: 180.0198 Da
logP: 2.72Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation95.2% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

1077-01-6

SMILES

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

InChIKey

AUKDFDQPJWJEDH-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

1-Fluoro-3-(trifluoromethoxy)benzene

Work with 3-(Trifluoromethoxy)fluorobenzene

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-Chloro-3-(trifluoromethoxy)benzene772-49-664 % similar 3-(Trifluoromethoxy)benzenethiol220239-66-762 % similar 3-(Trifluoromethoxy)anisole142738-94-160 % similar 3-(Trifluoromethoxy)aniline1535-73-560 % similar 3-(Trifluoromethoxy)iodobenzene198206-33-660 % similar 1-Bromo-3-(trifluoromethoxy)benzene2252-44-060 % similar 3-(Trifluoromethoxy)phenol827-99-660 % similar (Trifluoromethoxy)benzene456-55-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 5-Fluoro-2-(trifluoromethyl)phenol243459-91-8 1-Fluoro-4-(trifluoromethoxy)benzene352-67-0

Elsewhere

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