4-(chloromethyl)-5,7,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 118649
• Molecular Formular: C13H13ClO2
• Molecular Mass: 236.69412
• Monoisotopic Mass: 236.06040734
• SMILES: c12c(c(cc(=O)o1)CCl)c(cc(c2C)C)C
• Canonical SMILES: ClCc1cc(=O)oc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C13H13ClO2/c1-7-4-8(2)12-10(6-14)5-11(15)16-13(12)9(7)3/h4-5H,6H2,1-3H3
• InChIKey: ZKVDUCAPTIXCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5,7,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-5,7,8-trimethylchromen-2-one
• Synonyms: 4-(Chloromethyl)-5,7,8-trimethyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD04178830
• PubChem SID: 162103174
• PubChem CID: 943534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.696839
• LogD (pH = 7.4): 3.696839
• Log P: 3.696839
• Molar Refractivity: 65.7799 cm^3
• Polarizability: 24.65494 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.572

Product Information

• Purity: 95+%