1,2-Difluoro-4-(trifluoromethyl)benzene

C₇H₃F₅CAS 32137-19-2182.09 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₃F₅
Molar mass: 182.09 g/mol
Exact mass: 182.0155 Da
Melting point: 95–98 °C
Boiling point: 104 °C
logP: 2.98Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor33.3% of notifiers
H226 Flammable liquid and vapor66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation55.6% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

32137-19-2

SMILES

Fc1ccc(C(F)(F)F)cc1F

InChIKey

MVCGQTYWLZSKSB-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H

Weigh it out

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

Names and synonyms

4 names

Benzene, 1,2-difluoro-4-(trifluoromethyl)-
Toluene, α,α,α,3,4-pentafluoro-
3,4-Difluorobenzotrifluoride
α,α,α,3,4-Pentafluorotoluene

Work with 1,2-Difluoro-4-(trifluoromethyl)benzene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromo-3-fluorobenzotrifluoride40161-54-465 % similar 2-Fluoro-5-(trifluoromethyl)phenol141483-15-063 % similar 4-Chloro-3-fluorobenzotrifluoride32137-20-563 % similar 2-Fluoro-5-(trifluoromethyl)aniline535-52-463 % similar 3-Bromo-4-fluorobenzotrifluoride68322-84-963 % similar 2-Fluoro-4-(trifluoromethyl)aniline69409-98-963 % similar 3-Chloro-4-fluorobenzotrifluoride78068-85-663 % similar 2-Fluoro-5-(trifluoromethyl)anisole261951-78-462 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Difluoro-2-(trifluoromethyl)benzene393-38-4 1,2-Difluoro-3-(trifluoromethyl)benzene64248-59-5 2,4-Difluorobenzotrifluoride64248-61-9 Pentafluoromethylbenzene771-56-2

Elsewhere

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