chempirical

3-(4-Chlorophenyl)pentanedioic acid

C11H11ClO4CAS 35271-74-0242.66 g/mol

Open in Covalent MOL file
OOHOHOCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C11H11ClO4
Molar mass
242.66 g/mol
Exact mass
242.0346 Da
Melting point
166–168 °C
logP
2.37Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5

Identifiers

CAS number
35271-74-0
SMILES
O=C(O)CC(CC(=O)O)c1ccc(Cl)cc1
InChIKey
URXVLIVRJJNJII-UHFFFAOYSA-N
InChI
InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)

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

Names and synonyms

4 names
  • Pentanedioic acid, 3-(4-chlorophenyl)-
  • Glutaric acid, 3-(p-chlorophenyl)-
  • β-(p-Chlorophenyl)glutaric acid
  • 3-(4-Chlorophenyl)glutaric acid

Work with 3-(4-Chlorophenyl)pentanedioic acid

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

β-(2-Amino-2-oxoethyl)-4-chlorobenzenepropanoic acid1141-23-779 % similar Baclofen1134-47-079 % similar (-)-Baclofen69308-37-879 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-368 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-468 % similar 3-Phenylglutaric acid4165-96-265 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-357 % similar trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-856 % similar

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

Elsewhere

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