chempirical

4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone

C14H19ClOCAS 43076-61-5238.75 g/mol

Open in Covalent MOL file
OCl
Alkyl halideKetone

Properties

Molecular formula
C14H19ClO
Molar mass
238.75 g/mol
Exact mass
238.1124 Da
Melting point
47 °C
logP
4.19Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Identifiers

CAS number
43076-61-5
SMILES
CC(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIKey
RLKSQLJFGCDUOX-UHFFFAOYSA-N
InChI
InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3

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

Names and synonyms

6 names
  • 1-Butanone, 4-chloro-1-[4-(1,1-dimethylethyl)phenyl]-
  • 4′-tert-Butyl-4-chlorobutyrophenone
  • p-tert-Butyl-ω-chlorobutyrophenone
  • 4-Chloro-4′-tert-butylbutyrophenone
  • 1-(4-tert-Butylphenyl)-4-chloro-1-butanone
  • Butyrophenone, 4′-tert-butyl-4-chloro-

Work with 4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone

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-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone21886-62-466 % similar Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate154477-54-063 % similar 4-Chloro-1-(4-chlorophenyl)-1-butanone40877-09-661 % similar Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate76811-97-760 % similar 4-Chlorobutyrophenone939-52-660 % similar 4-Chloro-1-(4-fluorophenyl)-1-butanone3874-54-259 % similar 4-Chloro-1-(4-methoxyphenyl)-1-butanone40877-19-859 % similar 1-[4-(1,1-Dimethylethyl)phenyl]-1-propanone71209-71-758 % similar

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

Same formula

4-Heptylbenzoyl chloride50606-96-7 2-[2-(4-Chlorophenyl)ethyl]-2-(1,1-dimethylethyl)oxirane80443-63-6

Elsewhere

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