2-(chloromethyl)-5-hydroxy-4H-pyran-4-one

• ChemBase ID: 114744
• Molecular Formular: C6H5ClO3
• Molecular Mass: 160.5551
• Monoisotopic Mass: 159.9927217
• SMILES: c1(c(=O)cc(oc1)CCl)O
• Canonical SMILES: Oc1coc(cc1=O)CCl
• InChI: InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2
• InChIKey: WSVIQCQIJLDTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-hydroxy-4H-pyran-4-one
• IUPAC Traditional name: 2-(chloromethyl)-5-hydroxypyran-4-one
• Synonyms: 2-(chloromethyl)-5-hydroxy-4H-pyran-4-one

Database IDs

• CAS Number: 7559-81-1
• MDL Number: MFCD00053592
• PubChem SID: 162099915
• PubChem CID: 82051

CALCULATED PROPERTIES

• Acid pKa: 8.866844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8539233
• LogD (pH = 7.4): 0.8395384
• Log P: 0.8541098
• Molar Refractivity: 38.3167 cm^3
• Polarizability: 13.918578 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Partition Coefficient: 0.323
• Hydrophobicity(logP): 0.213

Product Information

• Purity: 95%