4-(3,4-dichlorophenyl)butanoic acid

• ChemBase ID: 260741
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: c1(c(ccc(c1)CCCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H10Cl2O2/c11-8-5-4-7(6-9(8)12)2-1-3-10(13)14/h4-6H,1-3H2,(H,13,14)
• InChIKey: DCRORIUPKZBSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02167688
• PubChem SID: 164316651
• PubChem CID: 599104

CALCULATED PROPERTIES

• Acid pKa: 3.7563221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.963831
• LogD (pH = 7.4): 0.42632297
• Log P: 3.7082207
• Molar Refractivity: 56.1772 cm^3
• Polarizability: 22.038498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%