2-(2-chloro-4-methoxyphenyl)acetic acid

• ChemBase ID: 34958
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(c(CC(=O)O)ccc(c1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)CC(=O)O
• InChI: InChI=1S/C9H9ClO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)
• InChIKey: KINVBFAPQYQPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2-chloro-4-methoxyphenyl)acetic acid
• Synonyms: (2-Chloro-4-methoxyphenyl)acetic acid; 2-(2-chloro-4-methoxyphenyl)acetic acid

Database IDs

• CAS Number: 91367-09-8
• MDL Number: MFCD02664702
• PubChem SID: 160998265
• PubChem CID: 4209132

CALCULATED PROPERTIES

• Acid pKa: 3.6188416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18018898
• LogD (pH = 7.4): -1.2790039
• Log P: 2.0573676
• Molar Refractivity: 48.6336 cm^3
• Polarizability: 18.979856 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.186

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%