2-chloro-6-hydroxybenzoic acid

• ChemBase ID: 69119
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: C(=O)(c1c(cccc1O)Cl)O
• Canonical SMILES: OC(=O)c1c(O)cccc1Cl
• InChI: InChI=1S/C7H5ClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: QCEPIUWMXRQPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-hydroxybenzoic acid
• IUPAC Traditional name: 2-chloro-6-hydroxybenzoic acid
• Synonyms: 2-Chloro-6-hydroxybenzoic acid

Database IDs

• CAS Number: 56961-31-0
• MDL Number: MFCD10687031
• PubChem SID: 162034848
• PubChem CID: 92591

CALCULATED PROPERTIES

• Acid pKa: 1.7865862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7295194
• LogD (pH = 7.4): -0.9445973
• Log P: 2.5813081
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.26872 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.433

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%