4-[4-chloro(2H4)phenyl]oxane-2,6-dione

• ChemBase ID: 164515
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c1c(ccc(c1)C1CC(=O)OC(=O)C1)Cl
• Canonical SMILES: O=C1CC(CC(=O)O1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2
• InChIKey: OCZRLOJECISNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-chloro(^2H₄)phenyl]oxane-2,6-dione
• IUPAC Traditional name: 4-[4-chloro(^2H₄)phenyl]oxane-2,6-dione
• Synonyms: 4-(4-Chlorophenyl-d4)dihydro-2H-pyran-2,6(3H)-dione; 3-(p-Chlorophenyl-d4)glutaric Anhydride; 3-(4-Chlorophenyl)glutaric-d4 Anhydride

Database IDs

• CAS Number: 1189700-43-3
• PubChem SID: 162258650
• PubChem CID: 46780993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2051256
• LogD (pH = 7.4): 2.2051256
• Log P: 2.2051256
• Molar Refractivity: 54.381 cm^3
• Polarizability: 21.571487 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid