chempirical

Pentamethylbenzyl chloride

C12H17ClCAS 484-65-1196.72 g/mol

Open in Covalent MOL file
Cl
Alkyl halide

Properties

Molecular formula
C12H17Cl
Molar mass
196.72 g/mol
Exact mass
196.1019 Da
Melting point
82–84 °C
Boiling point
148 °C (at 14 Torr)
logP
3.97Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Identifiers

CAS number
484-65-1
SMILES
Cc1c(C)c(C)c(CCl)c(C)c1C
InChIKey
CXUAEBDTJFKMBV-UHFFFAOYSA-N
InChI
InChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3

Weigh it out

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

Names and synonyms

7 names
  • Benzene, 1-(chloromethyl)-2,3,4,5,6-pentamethyl-
  • Benzene, (chloromethyl)pentamethyl-
  • 1-(Chloromethyl)-2,3,4,5,6-pentamethylbenzene
  • (Chloromethyl)pentamethylbenzene
  • 2,3,4,5,6-Pentamethylbenzyl chloride
  • NSC 98359
  • Pentamethyl(chloromethyl)benzene

Work with Pentamethylbenzyl 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

2,3,4,5,6-Pentamethylbenzenemethanol484-66-243 % similar 2,4,6-Trimethylbenzyl chloride1585-16-640 % similar 1,4-Bis(chloromethyl)tetrafluorobenzene131803-37-738 % similar 2,3,4,5,6-Pentafluorobenzyl chloride653-35-036 % similar 4-(Chloromethyl)-3,5-dimethylisoxazole19788-37-536 % similar 9,10-Bis(chloromethyl)anthracene10387-13-035 % similar 2,6-Dichlorobenzyl chloride2014-83-733 % similar 1-(Chloromethyl)-2-methylnaphthalene6626-23-932 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook