2-(5-chloro-2-methoxyphenyl)acetic acid

• ChemBase ID: 90719
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: O=C(Cc1c(ccc(c1)Cl)OC)O
• Canonical SMILES: COc1ccc(cc1CC(=O)O)Cl
• InChI: InChI=1S/C9H9ClO3/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: KEUMRDNHQQLLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (5-chloro-2-methoxyphenyl)acetic acid
• Synonyms: 2-(Carboxymethyl)-4-chloroanisole; 5-Chloro-2-methoxyphenylacetic acid; (5-Chloro-2-methoxy-phenyl)-acetic acid; (5-chloro-2-methoxyphenyl)acetic acid

Database IDs

• CAS Number: 7569-62-2
• MDL Number: MFCD02664695
• PubChem SID: 162077460
• PubChem CID: 1504047

CALCULATED PROPERTIES

• Acid pKa: 3.6195118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1808358
• LogD (pH = 7.4): -1.2787632
• Log P: 2.0573676
• Molar Refractivity: 48.6336 cm^3
• Polarizability: 18.968206 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.186

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 97%