2,3-dichlorobenzoic acid

• ChemBase ID: 167033
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 192.00411484
• Monoisotopic Mass: 190.96218957
• SMILES: c1(cccc(c1Cl)[13C](=O)O)Cl
• Canonical SMILES: O[13C](=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)/i7+1
• InChIKey: QAOJBHRZQQDFHA-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzoic acid
• IUPAC Traditional name: benzoic acid, 2,3-dichloro-
• Synonyms: 2,3-Dichloro-benzoic Acid-13C; 2,3-Dichlorobenzoic Acid-13C

Database IDs

• CAS Number: 1184971-82-1
• PubChem SID: 162261166
• PubChem CID: 45038963

CALCULATED PROPERTIES

• Acid pKa: 2.9186184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3027765
• LogD (pH = 7.4): -0.644573
• Log P: 2.838918
• Molar Refractivity: 42.9238 cm^3
• Polarizability: 16.575043 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 162-164°C