3-(3,4-dichlorophenyl)propanoic acid

• ChemBase ID: 7858
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1c(c(cc(c1)CCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: NHYJRLYFKZYPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)propanoic acid
• Synonyms: 3-(3,4-Dichlorophenyl)propanoic acid; 3-(3,4-Dichlorophenyl)propionic acid

Database IDs

• CAS Number: 25173-68-6
• MDL Number: MFCD00016551
• PubChem SID: 160971165
• PubChem CID: 141181

CALCULATED PROPERTIES

• Acid pKa: 3.5824456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3513645
• LogD (pH = 7.4): -0.08543294
• Log P: 3.263652
• Molar Refractivity: 51.5762 cm^3
• Polarizability: 20.214529 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C
• Hydrophobicity(logP): 3.209

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%