chempirical

Pentachlorobenzoic acid

C7HCl5O2CAS 1012-84-6294.33 g/mol

Open in Covalent MOL file
ClClClClClOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C7HCl5O2
Molar mass
294.33 g/mol
Exact mass
291.8419 Da
logP
4.65Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
1012-84-6
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=O)O
InChIKey
IONYGGJUUJFXJK-UHFFFAOYSA-N
InChI
InChI=1S/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)

Weigh it out

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

Names and synonyms

5 names
  • 2,3,4,5,6-Pentachlorobenzoic acid
  • 2,3,4,5,6-Pentachloro-benzoic acid
  • Perchlorobenzoic acid
  • Benzoic acid, 2,3,4,5,6-pentachloro-
  • 2,3,4,5,6-Pentachloro-benzoicacid

Work with Pentachlorobenzoic 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

Chlorthal2136-79-094 % similar Tetrachlorophthalic acid632-58-689 % similar 2,3,4,5-Tetrafluoro-6-chlorobenzoic acid1868-80-056 % similar 2,3,6-Trichlorobenzoic acid50-31-756 % similar 2-Chloro-3,6-difluorobenzoic acid287172-74-152 % similar 3,6-Dichloro-1,2,4-benzenetricarboxylic acid137071-78-450 % similar 2,6-Dichlorobenzoic acid50-30-650 % similar 2,3,5-Trichloro-6-hydroxybenzoic acid40932-60-348 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook