pentachlorobenzoic acid

• ChemBase ID: 798058
• Molecular Formular: C7HCl5O2
• Molecular Mass: 294.34664
• Monoisotopic Mass: 291.84191767
• SMILES: c1(C(=O)O)c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c(C(=O)O)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
• InChIKey: IONYGGJUUJFXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorobenzoic acid
• IUPAC Traditional name: benzoic acid, pentachloro-
• Synonyms: 2,3,4,5,6-Pentachloro-benzoic acid

Database IDs

• CAS Number: 1012-84-6

CALCULATED PROPERTIES

• Acid pKa: 1.8262689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3563535
• LogD (pH = 7.4): 1.1254878
• Log P: 4.651052
• Molar Refractivity: 57.3382 cm^3
• Polarizability: 22.641207 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%