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

• ChemBase ID: 117333
• Molecular Formular: C13H11ClO3
• Molecular Mass: 250.67764
• Monoisotopic Mass: 250.03967189
• SMILES: c1(c(=O)cc(oc1)CCl)OCc1ccccc1
• Canonical SMILES: ClCc1occ(c(=O)c1)OCc1ccccc1
• InChI: InChI=1S/C13H11ClO3/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9H,7-8H2
• InChIKey: APNXHQOSBORUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89539-54-8
• MDL Number: MFCD04122658
• PubChem SID: 162102716
• PubChem CID: 3703321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6914103
• LogD (pH = 7.4): 2.6914103
• Log P: 2.6914103
• Molar Refractivity: 67.6805 cm^3
• Polarizability: 25.298431 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.375

Product Information

• Purity: 95+%