4-(2-chlorophenoxy)butanoic acid

• ChemBase ID: 266161
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(=O)(O)CCCOc1c(Cl)cccc1
• Canonical SMILES: OC(=O)CCCOc1ccccc1Cl
• InChI: InChI=1S/C10H11ClO3/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-2,4-5H,3,6-7H2,(H,12,13)
• InChIKey: VWIPYKNRDUDVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)butanoic acid
• IUPAC Traditional name: 4-(2-chlorophenoxy)butanoic acid
• Synonyms: 4-(2-chlorophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD08143635
• PubChem SID: 164322071
• PubChem CID: 3014343

CALCULATED PROPERTIES

• Acid pKa: 3.8914642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8093529
• LogD (pH = 7.4): -0.7947037
• Log P: 2.4232764
• Molar Refractivity: 52.865 cm^3
• Polarizability: 20.822557 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.661

Product Information

• Purity: 95%