3-[4-chloro(2H4)phenyl]pentanedioic acid

• ChemBase ID: 164513
• Molecular Formular: C11H11ClO4
• Molecular Mass: 242.65564
• Monoisotopic Mass: 242.03458651
• SMILES: c1c(ccc(c1)C(CC(=O)O)CC(=O)O)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: URXVLIVRJJNJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-chloro(^2H₄)phenyl]pentanedioic acid
• IUPAC Traditional name: 3-[4-chloro(^2H₄)phenyl]pentanedioic acid
• Synonyms: 3-(4-Chlorophenyl-d4)pentanedioic Acid; β-(p-Chlorophenyl-d4)glutaric Acid; 3-(p-Chlorophenyl-d4)glutaric Acid; 3-(4-Chlorophenyl)glutaric Acid-d4

Database IDs

• PubChem SID: 162258648
• PubChem CID: 46780992

CALCULATED PROPERTIES

• Acid pKa: 3.6510248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9499831
• LogD (pH = 7.4): -4.2230287
• Log P: 2.0709534
• Molar Refractivity: 57.5864 cm^3
• Polarizability: 22.545832 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light-Yellow Solid
• Melting Point: 159-161°C

Safety Information

• Storage Condition: Refrigerator