3-chloro-2,5-dihydrofuran-2-one

• ChemBase ID: 248167
• Molecular Formular: C4H3ClO2
• Molecular Mass: 118.51842
• Monoisotopic Mass: 117.98215702
• SMILES: C1(=O)C(=CCO1)Cl
• Canonical SMILES: O=C1OCC=C1Cl
• InChI: InChI=1S/C4H3ClO2/c5-3-1-2-7-4(3)6/h1H,2H2
• InChIKey: GCVGDGFZLSSUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-chloro-5H-furan-2-one
• Synonyms: 3-chloro-2,5-dihydrofuran-2-one

Database IDs

• MDL Number: MFCD15145813
• PubChem SID: 164304077
• PubChem CID: 3015528

CALCULATED PROPERTIES

• Acid pKa: 14.648162
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9255679
• LogD (pH = 7.4): 0.92556787
• Log P: 0.9255679
• Molar Refractivity: 26.0387 cm^3
• Polarizability: 9.872569 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.106

Product Information

• Purity: 95%