3-chloro-5-hydroxybenzoic acid

• ChemBase ID: 812846
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: c1(C(=O)O)cc(cc(c1)O)Cl
• Canonical SMILES: Oc1cc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C7H5ClO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
• InChIKey: RJOLIYHZZKAIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-hydroxybenzoic acid
• IUPAC Traditional name: 3-chloro-5-hydroxybenzoic acid
• Synonyms: 3-CHLORO-5-HYDROXYBENZOIC ACID

Database IDs

• CAS Number: 53984-36-4

CALCULATED PROPERTIES

• Acid pKa: 3.666587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.100029245
• LogD (pH = 7.4): -1.4033237
• Log P: 1.931308
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.249882 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%