2-[(4-chlorophenyl)methyl]pentanedioic acid

• ChemBase ID: 274279
• Molecular Formular: C12H13ClO4
• Molecular Mass: 256.68222
• Monoisotopic Mass: 256.05023658
• SMILES: C(=O)(C(Cc1ccc(Cl)cc1)CCC(=O)O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)Cl)CCC(=O)O
• InChI: InChI=1S/C12H13ClO4/c13-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(14)15/h1-2,4-5,9H,3,6-7H2,(H,14,15)(H,16,17)
• InChIKey: WRYLMBSIVXCOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]pentanedioic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]pentanedioic acid
• Synonyms: 2-[(4-chlorophenyl)methyl]pentanedioic acid

Database IDs

• MDL Number: MFCD09835777
• PubChem SID: 164330189
• PubChem CID: 54593110

CALCULATED PROPERTIES

• Acid pKa: 3.7502503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06270818
• LogD (pH = 7.4): -3.4065108
• Log P: 2.7714894
• Molar Refractivity: 62.2133 cm^3
• Polarizability: 24.362024 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%