Pentamethylbenzyl chloride

C₁₂H₁₇ClCAS 484-65-1196.72 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

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

2,4-Bis(chloromethyl)-1,3,5-trimethylbenzene1585-17-752 % similar 2,3,4,5,6-Pentamethylbenzenemethanol484-66-243 % similar 2,6-Dimethylbenzyl chloride5402-60-842 % similar 2,4,6-Trimethylbenzyl chloride1585-16-640 % similar Hexamethylbenzene87-85-440 % similar 1,4-Bis(chloromethyl)tetrafluorobenzene131803-37-738 % similar (Chloromethyl)pentafluorobenzene653-35-036 % similar 4-(Chloromethyl)-3,5-dimethylisoxazole19788-37-536 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook