2-(3,4-dichlorophenyl)butanedioic acid

• ChemBase ID: 798050
• Molecular Formular: C10H8Cl2O4
• Molecular Mass: 263.07412
• Monoisotopic Mass: 261.9799641
• SMILES: OC(=O)C(CC(=O)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)Cl)Cl)C(=O)O
• InChI: InChI=1S/C10H8Cl2O4/c11-7-2-1-5(3-8(7)12)6(10(15)16)4-9(13)14/h1-3,6H,4H2,(H,13,14)(H,15,16)
• InChIKey: ZEDCKNAPOUCJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)butanedioic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)butanedioic acid
• Synonyms: 2-(3,4-Dichloro-phenyl)-succinic acid

Database IDs

• CAS Number: 93553-81-2

CALCULATED PROPERTIES

• Acid pKa: 3.4064252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24839595
• LogD (pH = 7.4): -3.3381693
• Log P: 2.4863966
• Molar Refractivity: 57.8161 cm^3
• Polarizability: 22.712687 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%