2-(3,4-dichlorophenyl)propanoic acid

• ChemBase ID: 285689
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1(cc(c(cc1)Cl)Cl)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C9H8Cl2O2/c1-5(9(12)13)6-2-3-7(10)8(11)4-6/h2-5H,1H3,(H,12,13)
• InChIKey: JSAPFNPRLYFXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)propanoic acid
• Synonyms: 2-(3,4-dichlorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD11036864
• PubChem SID: 180671220
• PubChem CID: 21714760

CALCULATED PROPERTIES

• Acid pKa: 3.4550273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3272034
• LogD (pH = 7.4): -0.026265664
• Log P: 3.3620698
• Molar Refractivity: 51.5497 cm^3
• Polarizability: 20.213036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.029

Product Information

• Purity: 95%