chempirical

2-Trifluoromethylbenzyl chloride

C8H6ClF3CAS 21742-00-7194.58 g/mol

Open in Covalent MOL file
FFFCl
Alkyl halide

Properties

Molecular formula
C8H6ClF3
Molar mass
194.58 g/mol
Exact mass
194.0110 Da
Boiling point
72–73 °C (at 15 Torr)
logP
3.44Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number
21742-00-7
SMILES
FC(F)(F)c1ccccc1CCl
InChIKey
BBXDMCQDLOCXRA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2

Weigh it out

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

Names and synonyms

3 names
  • Benzene, 1-(chloromethyl)-2-(trifluoromethyl)-
  • o-Xylene, α′-chloro-α,α,α-trifluoro-
  • 1-(Chloromethyl)-2-(trifluoromethyl)benzene

Work with 2-Trifluoromethylbenzyl chloride

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

2-(Trifluoromethyl)benzenemethanamine3048-01-959 % similar 2-(Trifluoromethyl)benzenemethanol346-06-559 % similar 2-Trifluoromethylbenzyl bromide395-44-859 % similar 2-(Trifluoromethyl)benzeneacetonitrile3038-47-957 % similar 2-(Trifluoromethyl)benzeneethanamine774-18-555 % similar 2-(Trifluoromethyl)benzeneethanol94022-96-555 % similar 1,2-Bis(trifluoromethyl)benzene433-95-454 % similar α,Α′-Dichloro-O-xylene612-12-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-(Trifluoromethyl)benzyl chloride705-29-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook