3-Chloro-4,5-difluorobenzotrifluoride

C₇H₂ClF₅CAS 77227-99-7216.54 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₂ClF₅
Molar mass: 216.54 g/mol
Exact mass: 215.9765 Da
logP: 3.64Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vaporFlammable liquids
H302 Harmful if swallowedAcute toxicity, oral
H332 Harmful if inhaledAcute toxicity, inhalation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard

Harmonised EU classification (CLP Annex VI, index 602-070-00-3), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P273, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P391, P403+P235, P501

Identifiers

CAS number

77227-99-7

SMILES

Fc1cc(C(F)(F)F)cc(Cl)c1F

InChIKey

RZMVFJHGONCXQR-UHFFFAOYSA-N

InChI

InChI=1S/C7H2ClF5/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-chloro-2,3-difluoro-5-(trifluoromethyl)-
1-Chloro-2,3-difluoro-5-(trifluoromethyl)benzene
3,4-Difluoro-5-chlorobenzotrifluoride
3-Chloro-α,α,α,4,5-pentafluorotoluene
3,4-Difluoro-5-chloro-α,α,α-trifluorotoluene

Work with 3-Chloro-4,5-difluorobenzotrifluoride

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

3,5-Dichloro-4-fluorobenzotrifluoride77227-81-777 % similar 3,4,5-Trifluorobenzotrifluoride80172-04-969 % similar 4-Chloro-3-fluorobenzotrifluoride32137-20-558 % similar 3-Chloro-4-fluorobenzotrifluoride78068-85-658 % similar 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde261763-02-457 % similar 3,4,5-Trichlorobenzotrifluoride50594-82-655 % similar 3-Chloro-4-fluoro-5-nitrobenzotrifluoride101646-02-054 % similar 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride261763-03-554 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(Chloromethyl)pentafluorobenzene653-35-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook