chempirical

3,4-Dichlorophenylacetic acid

C8H6Cl2O2CAS 5807-30-7205.03 g/mol

Open in Covalent MOL file
OHOClCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H6Cl2O2
Molar mass
205.03 g/mol
Exact mass
203.9745 Da
Melting point
82–82.5 °C
logP
2.62Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
5807-30-7
SMILES
O=C(O)Cc1ccc(Cl)c(Cl)c1
InChIKey
ZOUPGSMSNQLUNW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, 3,4-dichloro-
  • Acetic acid, (3,4-dichlorophenyl)-
  • 3,4-Dichlorobenzeneacetic acid
  • NSC 132186
  • 2-(3,4-Dichlorophenyl)acetic acid

Work with 3,4-Dichlorophenylacetic 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

3-Chloro-4-hydroxyphenylacetic acid33697-81-373 % similar 1,3-Benzenediacetic acid19806-17-863 % similar 15-(3,4-Dichlorophenyl)pentadecanoic acid116409-73-562 % similar 1,4-Benzenediacetic acid7325-46-461 % similar (βR)-β-Amino-3,4-dichlorobenzenebutanoic acid269396-55-661 % similar (βS)-β-Amino-3,4-dichlorobenzenebutanoic acid270063-50-861 % similar (4-Chlorophenyl)acetic acid1878-66-659 % similar (3-Chlorophenyl)acetic acid1878-65-559 % similar

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

Same formula

2,3-Dichlorophenylacetic acid10236-60-9 2,4-Dichlorophenylacetic acid19719-28-9 Methyl 2,3-dichlorobenzoate2905-54-6 Methyl 2,5-dichlorobenzoate2905-69-3 Methyl 2,4-dichlorobenzoate35112-28-8 3,5-Dichlorobenzeneacetic acid51719-65-4 2,6-Dichlorophenylacetic acid6575-24-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook