methyl 4-chloro-2-hydroxybenzoate

• ChemBase ID: 90118
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: Clc1cc(c(cc1)C(=O)OC)O
• Canonical SMILES: COC(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
• InChIKey: QXDWMJQRXWLSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-hydroxybenzoate
• IUPAC Traditional name: methyl 4-chloro-2-hydroxybenzoate
• Synonyms: Methyl 4-chlorosalicylate; Methyl 4-chloro-2-hydroxybenzoate

Database IDs

• CAS Number: 22717-55-1
• MDL Number: MFCD03407436
• PubChem SID: 162076973
• PubChem CID: 327085

CALCULATED PROPERTIES

• Acid pKa: 8.975174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.927058
• LogD (pH = 7.4): 2.9158983
• Log P: 2.9272022
• Molar Refractivity: 44.869 cm^3
• Polarizability: 17.308733 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.151

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%