1-Chloro-4-(1,1-dimethylethyl)benzene

C10H13ClCAS 3972-56-3168.66 g/mol

Open in Covalent MOL file
Cl
Aryl halide

Properties

Molecular formula
C10H13Cl
Molar mass
168.66 g/mol
Exact mass
168.0706 Da
Density
1.0075 g/mL (at 18.5 °C)
Melting point
23 °C
Boiling point
213 °C
logP
3.64Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3972-56-3
SMILES
CC(C)(C)c1ccc(Cl)cc1
InChIKey
XRTANKYQJQXSFP-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3

Weigh it out

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

Names and synonyms

10 names
  • Benzene, 1-chloro-4-(1,1-dimethylethyl)-
  • Benzene, 1-tert-butyl-4-chloro-
  • p-Chloro-tert-butylbenzene
  • 1-tert-Butyl-4-chlorobenzene
  • p-tert-Butylchlorobenzene
  • 4-tert-Butylchlorobenzene
  • 4-Chloro-tert-butylbenzene
  • 1-Chloro-4-tert-butylbenzene
  • 4-tert-Butylphenyl chloride
  • 4-tert-Butyl-1-chlorobenzene

Work with 1-Chloro-4-(1,1-dimethylethyl)benzene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Di-tert-butylbenzene1012-72-267 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-857 % similar 1,1-Bis(4-chlorophenyl)ethanol80-06-856 % similar 4-Chlorobenzotrichloride5216-25-152 % similar 4-tert-Butyltoluene98-51-152 % similar 1,4-Dichlorobenzene106-46-750 % similar 4,4'-Di-tert-butyldiphenylmethane19099-48-050 % similar 4-tert-Butylbenzyl chloride19692-45-650 % 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 4-Isopropylbenzyl chloride2051-18-5 1-Chloro-4-phenylbutane4830-93-7 Neophyl chloride515-40-2 1-(1-Chloroethyl)-2,3-dimethylbenzene60907-88-2

Elsewhere

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