2,4,6-Trimethylbenzyl chloride

C₁₀H₁₃ClCAS 1585-16-6168.66 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₃Cl
Molar mass: 168.66 g/mol
Exact mass: 168.0706 Da
Melting point: 37 °C
Boiling point: 119 °C (at 15 Torr)
logP: 3.35Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Identifiers

CAS number

1585-16-6

SMILES

Cc1cc(C)c(CCl)c(C)c1

InChIKey

UNRGEIXQCZHICP-UHFFFAOYSA-N

InChI

InChI=1S/C10H13Cl/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,6H2,1-3H3

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Names and synonyms

11 names

Benzene, 2-(chloromethyl)-1,3,5-trimethyl-
2-(Chloromethyl)-1,3,5-trimethylbenzene
1-Chloromethyl-2,4,6-trimethylbenzene
α2-Chloroisodurene
(Chloromethyl)mesitylene
Mesitylmethyl chloride
o,o,p-Trimethylbenzyl chloride
α-Chloroisodurene
NSC 405484
1,3,5-Trimethyl-2-(chloromethyl)benzene
2-Chloromethyl-1,3,5-trimethylbenzene

Work with 2,4,6-Trimethylbenzyl 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

2,4,6-Trimethylbenzenemethanethiol21411-42-754 % similar 2,4,6-Trimethylbenzyl alcohol4170-90-554 % similar 2,4-Dimethylbenzyl chloride824-55-554 % similar 3,5-Dimethylbenzyl chloride2745-54-252 % similar 2,5-Dimethylbenzyl chloride824-45-350 % similar 2,4,6-Trimethylbenzeneacetonitrile34688-71-648 % similar Iodomesitylene4028-63-144 % similar 2,4,6-Trimethylbenzeneacetic acid4408-60-044 % similar

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

Same formula

1-Butyl-4-chlorobenzene15499-27-1 4-Isopropylbenzyl chloride2051-18-5 1-Chloro-4-(1,1-dimethylethyl)benzene3972-56-3 1-Chloro-4-phenylbutane4830-93-7 Neophyl chloride515-40-2 1-(1-Chloroethyl)-2,3-dimethylbenzene60907-88-2

Elsewhere

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