3-chloro-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 87194
• Molecular Formular: C4HClO3
• Molecular Mass: 132.50194
• Monoisotopic Mass: 131.96142157
• SMILES: O1C(=O)C=C(C1=O)Cl
• Canonical SMILES: O=C1C=C(C(=O)O1)Cl
• InChI: InChI=1S/C4HClO3/c5-2-1-3(6)8-4(2)7/h1H
• InChIKey: CXJAFLQWMOMYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 2,5-furandione, 3-chloro-
• Synonyms: Chloromaleic acid anhydride

Database IDs

• CAS Number: 96-02-6
• MDL Number: MFCD00210253
• PubChem SID: 162074310
• PubChem CID: 66772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9488767
• LogD (pH = 7.4): 0.9488767
• Log P: 0.9488767
• Molar Refractivity: 26.1929 cm^3
• Polarizability: 10.073534 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true