methyl 2-chloro-3-hydroxybenzoate

• ChemBase ID: 813915
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1(C(=O)OC)c(c(ccc1)O)Cl
• Canonical SMILES: COC(=O)c1cccc(c1Cl)O
• InChI: InChI=1S/C8H7ClO3/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4,10H,1H3
• InChIKey: GREOJHHAAXRYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-hydroxybenzoate
• IUPAC Traditional name: methyl 2-chloro-3-hydroxybenzoate
• Synonyms: methyl 2-chloro-3-hydroxybenzoate

Database IDs

• CAS Number: 1125632-11-2

CALCULATED PROPERTIES

• Acid pKa: 7.7649336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.274867
• LogD (pH = 7.4): 2.1228206
• Log P: 2.2772021
• Molar Refractivity: 44.869 cm^3
• Polarizability: 17.336084 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%