3,5-Bis(trifluoromethyl)benzene

C₈H₄F₆CAS 402-31-3214.11 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₈H₄F₆
Molar mass: 214.11 g/mol
Exact mass: 214.0217 Da
Density: 1.378 g/mL (at 25 °C)
Boiling point: 116 °C
logP: 3.72Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor94.2% of notifiers
H315 Causes skin irritation94.2% of notifiers
H319 Causes serious eye irritation94.2% of notifiers
H335 May cause respiratory irritation73.1% of notifiers
H411 Toxic to aquatic life with long lasting effects25% of notifiers

Aggregated from 104 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, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

402-31-3

SMILES

FC(F)(F)c1cccc(C(F)(F)F)c1

InChIKey

SJBBXFLOLUTGCW-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H

Weigh it out

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

Names and synonyms

11 names

Benzene, 1,3-bis(trifluoromethyl)-
m-Xylene, α,α,α,α′,α′,α′-hexafluoro-
1,3-Bis(trifluoromethyl)benzene
3-(Trifluoromethyl)benzotrifluoride
α,α,α,α′,α′,α′-Hexafluoro-m-xylene
m-Bis(trifluoromethyl)benzene
m-(Trifluoromethyl)benzotrifluoride
1,3-Di(trifluoromethyl)benzene
SRS 500
NSC 10342
H 0585

Work with 3,5-Bis(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

1-(Trichloromethyl)-3-(trifluoromethyl)benzene16766-90-873 % similar Alpha,alpha,alpha,3-Tetrafluorotoluene401-80-971 % similar 3-Chlorobenzotrifluoride98-15-768 % similar 1-Bromo-3-(trifluoromethyl)benzene401-78-565 % similar 1-Methyl-3-(trifluoromethyl)benzene401-79-665 % similar 1-Iodo-3-(trifluoromethyl)benzene401-81-065 % similar 3,3'-Bis(trifluoromethyl)diphenylmethane86845-35-465 % similar 3-(Trifluoromethyl)benzenethiol937-00-865 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Bis(trifluoromethyl)benzene433-19-2 1,2-Bis(trifluoromethyl)benzene433-95-4

Elsewhere

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