4-(2,3-dichlorophenoxy)butanoic acid

• ChemBase ID: 264774
• Molecular Formular: C10H10Cl2O3
• Molecular Mass: 249.0906
• Monoisotopic Mass: 248.00069954
• SMILES: c1(c(Cl)cccc1OCCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCCOc1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H10Cl2O3/c11-7-3-1-4-8(10(7)12)15-6-2-5-9(13)14/h1,3-4H,2,5-6H2,(H,13,14)
• InChIKey: OUHXERSBJVBFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dichlorophenoxy)butanoic acid
• IUPAC Traditional name: 4-(2,3-dichlorophenoxy)butanoic acid
• Synonyms: 4-(2,3-dichlorophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD09719248
• PubChem SID: 164320684
• PubChem CID: 22684673

CALCULATED PROPERTIES

• Acid pKa: 3.5756505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1084822
• LogD (pH = 7.4): -0.32406127
• Log P: 3.027321
• Molar Refractivity: 57.6698 cm^3
• Polarizability: 22.794487 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%