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

• ChemBase ID: 143241
• Molecular Formular: C4H2Cl2O2
• Molecular Mass: 152.96348
• Monoisotopic Mass: 151.94318466
• SMILES: C1C(=C(C(=O)O1)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C(=O)OC1
• InChI: InChI=1S/C4H2Cl2O2/c5-2-1-8-4(7)3(2)6/h1H2
• InChIKey: ULWRZZDLLPNFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3,4-dichloro-5H-furan-2-one
• Synonyms: 3,4-Dichlorofuran-2(5H)-one; 3,4-Dichloro-2(5H)-furanone; 3,4-二氯呋喃-2(5H)-酮; 3,4-二氯-2(5H)-呋喃酮

Database IDs

• CAS Number: 62674-12-8
• MDL Number: MFCD02751908
• PubChem SID: 162237462
• PubChem CID: 151973

CALCULATED PROPERTIES

• Acid pKa: 13.989586
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.162331
• LogD (pH = 7.4): 1.1623309
• Log P: 1.162331
• Molar Refractivity: 30.7549 cm^3
• Polarizability: 11.83801 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H2Cl2O2

DETAILS

Sigma Aldrich - 719242

Packaging
1 g in glass bottle