5-chloro-2-hydroxy-3-methylbenzoic acid

• ChemBase ID: 811344
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1(C(=O)O)c(c(cc(c1)Cl)C)O
• Canonical SMILES: Clc1cc(C)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H7ClO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,1H3,(H,11,12)
• InChIKey: LVTWXQZCFTXATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-3-methylbenzoic acid
• IUPAC Traditional name: 5-chloro-2-hydroxy-3-methylbenzoic acid
• Synonyms: 5-CHLORO-2-HYDROXY-3-METHYLBENZOIC ACID

Database IDs

• CAS Number: 4386-40-7

CALCULATED PROPERTIES

• Acid pKa: 2.5959828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28250277
• LogD (pH = 7.4): -0.412257
• Log P: 3.0947294
• Molar Refractivity: 45.1411 cm^3
• Polarizability: 16.9894 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%