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

C₇H₃F₅CAS 393-38-4182.09 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
Density: 1.4244 g/mL (at 15 °C)
Melting point: −14 °C
Boiling point: 107–108 °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 vapor25% of notifiers
H226 Flammable liquid and vapor25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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

393-38-4

SMILES

Fc1ccc(F)c(C(F)(F)F)c1

InChIKey

BLDOSVXRDMTZQE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzene, 1,4-difluoro-2-(trifluoromethyl)-
Toluene, α,α,α,2,5-pentafluoro-
2,5-Difluorobenzotrifluoride

Work with 1,4-Difluoro-2-(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

5-Bromo-2-fluorobenzotrifluoride393-37-364 % similar 4-Fluoro-2-(trifluoromethyl)phenol130047-19-759 % similar 4-Fluoro-3-(trifluoromethyl)aniline2357-47-359 % similar 4-Fluoro-2-(trifluoromethyl)aniline393-39-559 % similar 2-Bromo-5-fluorobenzotrifluoride40161-55-559 % similar 4-Fluoro-3-(trifluoromethyl)phenol61721-07-159 % similar 4-Chloro-1-fluoro-2-(trifluoromethyl)benzene89634-74-259 % similar 1-Chloro-4-fluoro-2-(trifluoromethyl)benzene89634-75-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2-Difluoro-4-(trifluoromethyl)benzene32137-19-2 1,2-Difluoro-3-(trifluoromethyl)benzene64248-59-5 2,4-Difluorobenzotrifluoride64248-61-9 Pentafluoromethylbenzene771-56-2

Elsewhere

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