2-chloro-4-hydroxybenzoic acid

• ChemBase ID: 106998
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: OC(=O)c1ccc(O)cc1Cl
• Canonical SMILES: Oc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H5ClO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: WIPYZRZPNMUSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-hydroxybenzoic acid
• IUPAC Traditional name: 2-chloro-4-hydroxybenzoic acid
• Synonyms: 2-CHLORO-4-HYDROXYBENZOIC ACID

Database IDs

• CAS Number: 56363-84-9
• EC Number: 260-132-1
• MDL Number: MFCD00798116
• PubChem SID: 162093029
• PubChem CID: 91821

CALCULATED PROPERTIES

• Acid pKa: 3.3894281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16648223
• LogD (pH = 7.4): -1.4836203
• Log P: 1.931308
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.266879 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207°C

Product Information

• Purity: 95+%; 97%