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

• ChemBase ID: 117332
• Molecular Formular: C7H7ClO3
• Molecular Mass: 174.58168
• Monoisotopic Mass: 174.00837176
• SMILES: c1(c(=O)cc(oc1)CCl)OC
• Canonical SMILES: COc1coc(cc1=O)CCl
• InChI: InChI=1S/C7H7ClO3/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4H,3H2,1H3
• InChIKey: ZZYXUGFBXVXINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-(chloromethyl)-5-methoxypyran-4-one
• Synonyms: 2-(chloromethyl)-5-methoxy-4H-pyran-4-one; 2-Chloromethyl-5-methoxy-pyran-4-one

Database IDs

• CAS Number: 40838-34-4
• MDL Number: MFCD04122657
• PubChem SID: 162102095
• PubChem CID: 565178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9669372
• LogD (pH = 7.4): 0.9669372
• Log P: 0.9669372
• Molar Refractivity: 43.0679 cm^3
• Polarizability: 15.798377 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Partition Coefficient: 0.587
• Hydrophobicity(logP): 0.519

Product Information

• Purity: 95%; 95+%