2-(3-chlorophenyl)propanoic acid

• ChemBase ID: 282734
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(C(c1cc(Cl)ccc1)C)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)Cl)C
• InChI: InChI=1S/C9H9ClO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)
• InChIKey: YRUBJDXEYFCYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)propanoic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)propanoic acid
• Synonyms: 2-(3-chlorophenyl)propanoic acid; 2-(3-CHLOROPHENYL)PROPIONIC ACID; 2-(3-Chloro-phenyl)-propionic acid

Database IDs

• CAS Number: 14161-84-3
• MDL Number: MFCD03412454
• PubChem SID: 180668265
• PubChem CID: 13109535

CALCULATED PROPERTIES

• Acid pKa: 3.887249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1400373
• LogD (pH = 7.4): -0.46210715
• Log P: 2.7580252
• Molar Refractivity: 46.7449 cm^3
• Polarizability: 18.251492 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.436

Product Information

• Purity: 95%; 96%; 98%