4-chloro-3-hydroxybenzoic acid

• ChemBase ID: 67394
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: C(=O)(c1cc(c(cc1)Cl)O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)O)Cl
• InChI: InChI=1S/C7H5ClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
• InChIKey: SCPUNJAMWFAYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-hydroxybenzoic acid
• IUPAC Traditional name: 4-chloro-3-hydroxybenzoic acid
• Synonyms: 4-Chloro-3-hydroxybenzoic acid; 5-Carboxy-2-chlorophenol

Database IDs

• CAS Number: 34113-69-4
• MDL Number: MFCD00153892
• PubChem SID: 162033129
• PubChem CID: 141872

CALCULATED PROPERTIES

• Acid pKa: 3.879259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30421257
• LogD (pH = 7.4): -1.3955816
• Log P: 1.931308
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.268193 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%