3-chloro-6-hydroxy-2-methoxybenzoic acid

• ChemBase ID: 52953
• Molecular Formular: C8H7ClO4
• Molecular Mass: 202.59178
• Monoisotopic Mass: 202.00328638
• SMILES: c1cc(c(c(c1O)C(=O)O)OC)Cl
• Canonical SMILES: COc1c(Cl)ccc(c1C(=O)O)O
• InChI: InChI=1S/C8H7ClO4/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3,10H,1H3,(H,11,12)
• InChIKey: UDVPCPDQXIUAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-hydroxy-2-methoxybenzoic acid
• IUPAC Traditional name: 3-chloro-6-hydroxy-2-methoxybenzoic acid
• Synonyms: 3-chloro-6-hydroxy-2-methoxy-Benzoic acid; 3-Chloro-6-hydroxy-2-methoxybenzoic acid

Database IDs

• CAS Number: 146984-79-4
• MDL Number: MFCD16036175
• PubChem SID: 162057716
• PubChem CID: 46835739

CALCULATED PROPERTIES

• Acid pKa: 2.2546375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6401686
• LogD (pH = 7.4): -1.0954425
• Log P: 2.423637
• Molar Refractivity: 46.5631 cm^3
• Polarizability: 17.826485 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 93%