4-(chloromethyl)-6-methyl-2H-chromen-2-one

• ChemBase ID: 119438
• Molecular Formular: C11H9ClO2
• Molecular Mass: 208.64096
• Monoisotopic Mass: 208.02910721
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C11H9ClO2/c1-7-2-3-10-9(4-7)8(6-12)5-11(13)14-10/h2-5H,6H2,1H3
• InChIKey: SPXMXBBTSABPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6-methylchromen-2-one
• Synonyms: 4-(chloromethyl)-6-methyl-2H-chromen-2-one

Database IDs

• PubChem SID: 162107594
• PubChem CID: 907442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6699963
• LogD (pH = 7.4): 2.6699963
• Log P: 2.6699963
• Molar Refractivity: 55.6975 cm^3
• Polarizability: 21.131721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds