chempirical

3,4-Dichlorobenzoic acid

C7H4Cl2O2CAS 51-44-5191.01 g/mol

Open in Covalent MOL file
OHOClCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H4Cl2O2
Molar mass
191.01 g/mol
Exact mass
189.9588 Da
Melting point
350 °C (decomposes)
logP
2.69Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
51-44-5
SMILES
O=C(O)c1ccc(Cl)c(Cl)c1
InChIKey
VPHHJAOJUJHJKD-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 3,4-dichloro-
  • NSC 17583
  • NSC 34414

Work with 3,4-Dichlorobenzoic 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-hydroxybenzoic acid3964-58-770 % similar 4-Amino-3-chlorobenzoic acid2486-71-768 % similar 3-Amino-4-chlorobenzoic acid2840-28-068 % similar 3-Chloro-4-fluorobenzoic acid403-16-768 % similar 4-Chloro-3-fluorobenzoic acid403-17-868 % similar 4-Chloro-3-iodobenzoic acid42860-04-868 % similar 3-Chloro-4-methylbenzoic acid5162-82-368 % similar 4-Chloro-3-methylbenzoic acid7697-29-268 % similar

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

Same formula

2,6-Dichlorobenzoic acid50-30-6 2,3-Dichlorobenzoic acid50-45-3 2,5-Dichlorobenzoic acid50-79-3 2,4-Dichlorobenzoic acid50-84-0 3,5-Dichlorobenzoic acid51-36-5 3,5-Dichlorosalicylaldehyde90-60-8

Elsewhere

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