methyl 4-chloro-3-hydroxybenzoate

• ChemBase ID: 289518
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: COC(=O)c1cc(O)c(Cl)cc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
• InChIKey: JTYWGSFSTNIJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-hydroxybenzoate
• IUPAC Traditional name: methyl 4-chloro-3-hydroxybenzoate
• Synonyms: Methyl 4-chloro-3-hydroxybenzoate

Database IDs

• CAS Number: 166272-81-7
• MDL Number: MFCD11505968
• PubChem SID: 180675049
• PubChem CID: 11819787

CALCULATED PROPERTIES

• Acid pKa: 7.6390085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2740848
• LogD (pH = 7.4): 2.0813947
• Log P: 2.2772021
• Molar Refractivity: 44.869 cm^3
• Polarizability: 17.322163 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%