chempirical

4-Chloro-1-(4-methoxyphenyl)-1-butanone

C11H13ClO2CAS 40877-19-8212.67 g/mol

Open in Covalent MOL file
OOCl
Alkyl halideEtherKetone

Properties

Molecular formula
C11H13ClO2
Molar mass
212.67 g/mol
Exact mass
212.0604 Da
Melting point
28.5–30 °C
Boiling point
175 °C (at 6 Torr)
logP
2.90Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
40877-19-8
SMILES
COc1ccc(C(=O)CCCCl)cc1
InChIKey
NGBTWDPPZFGUAY-UHFFFAOYSA-N
InChI
InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • 1-Butanone, 4-chloro-1-(4-methoxyphenyl)-
  • Butyrophenone, 4-chloro-4′-methoxy-
  • 4-Chloro-4′-methoxybutyrophenone
  • 3-Chloropropyl 4-methoxyphenyl ketone
  • 4-Methoxyphenyl 3-chloropropyl ketone
  • NSC 73121
  • 4′-Methoxy-4-chlorobutyrophenone

Work with 4-Chloro-1-(4-methoxyphenyl)-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

Butyl 4-methoxyphenyl ketone1671-76-769 % similar 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-866 % similar 1-(4-Methoxyphenyl)-1-butanone4160-51-464 % similar 4-Chloro-1-(4-chlorophenyl)-1-butanone40877-09-661 % similar 4-Chlorobutyrophenone939-52-660 % similar 4-Chloro-1-(4-fluorophenyl)-1-butanone3874-54-259 % similar 4-Methoxy-γ-oxobenzenebutanoic acid3153-44-459 % similar 4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone43076-61-559 % similar

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

Same formula

2-(4-Chlorophenyl)-3-methylbutyric acid2012-74-0 4-Butoxybenzoyl chloride33863-86-4 4-Chlorobutyl benzoate946-02-1

Elsewhere

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