4-Isopropylbenzyl chloride

C₁₀H₁₃ClCAS 2051-18-5168.66 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₃Cl
Molar mass: 168.66 g/mol
Exact mass: 168.0706 Da
Density: 1.024 g/mL (at 20 °C)
Boiling point: 120–124 °C (at 26 Torr)
logP: 3.55Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage87% of notifiers

Aggregated from 46 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

2051-18-5

SMILES

CC(C)c1ccc(CCl)cc1

InChIKey

CYAKWEQUWJAHLW-UHFFFAOYSA-N

InChI

InChI=1S/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3

Weigh it out

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

Names and synonyms

9 names

Benzene, 1-(chloromethyl)-4-(1-methylethyl)-
p-Cymene, 7-chloro-
1-(Chloromethyl)-4-(1-methylethyl)benzene
p-Isopropylbenzyl chloride
p-(Chloromethyl)cumene
1-(Chloromethyl)-4-isopropylbenzene
NSC 33915
1-(Chloromethyl)-4-propan-2-ylbenzene
1-(Chloromethyl)-4-(propan-2-yl)benzene

Work with 4-Isopropylbenzyl 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

1,4-Diisopropylbenzene100-18-557 % similar Alpha,alpha'-Dichloro-p-xylene623-25-657 % similar 4-Isopropylbenzylamine4395-73-756 % similar p-Cymen-7-ol536-60-756 % similar 4-Methylbenzyl chloride104-82-550 % similar 4-Ethylbenzyl chloride1467-05-650 % similar 4,4′-Bis(chloromethyl)biphenyl1667-10-350 % similar 4,4'-Diisopropylbiphenyl18970-30-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Butyl-4-chlorobenzene15499-27-1 2,4,6-Trimethylbenzyl chloride1585-16-6 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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