3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-one

• ChemBase ID: 120385
• Molecular Formular: C4H2Cl2O3
• Molecular Mass: 168.96288
• Monoisotopic Mass: 167.93809928
• SMILES: C1(=C(C(OC1=O)O)Cl)Cl
• Canonical SMILES: OC1OC(=O)C(=C1Cl)Cl
• InChI: InChI=1S/C4H2Cl2O3/c5-1-2(6)4(8)9-3(1)7/h3,7H
• InChIKey: ZAKLKBFCSHJIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3,4-dichloro-5-hydroxy-5H-furan-2-one
• Synonyms: 3,4-dichloro-5-hydroxyfuran-2(5H)-one; 3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-one

Database IDs

• CAS Number: 87-56-9
• MDL Number: MFCD00272415
• PubChem SID: 162214738
• PubChem CID: 91487

CALCULATED PROPERTIES

• Acid pKa: 10.670349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7981041
• LogD (pH = 7.4): 0.79787433
• Log P: 0.7981071
• Molar Refractivity: 31.7848 cm^3
• Polarizability: 12.5734825 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.204

Product Information

• Purity: 95%