3-(2,3-dichlorophenyl)propanoic acid

• ChemBase ID: 52377
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: C(=O)(CCc1c(c(ccc1)Cl)Cl)O
• Canonical SMILES: OC(=O)CCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: QJOCBCMKVRKWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dichlorophenyl)propanoic acid
• Synonyms: 3-(2,3-Dichlorophenyl)propionic acid; 3-(2,3-dichlorophenyl)propanoic acid

Database IDs

• CAS Number: 57915-79-4
• MDL Number: MFCD06823953
• PubChem SID: 162057140
• PubChem CID: 12595101

CALCULATED PROPERTIES

• Acid pKa: 3.582122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3510526
• LogD (pH = 7.4): -0.08554282
• Log P: 3.263652
• Molar Refractivity: 51.5762 cm^3
• Polarizability: 20.216959 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C
• Hydrophobicity(logP): 3.209

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%