4-(chloromethyl)-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 118657
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c12c(c(cc(=O)o1)CCl)cc(c(c2)C)O
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C11H9ClO3/c1-6-2-10-8(4-9(6)13)7(5-12)3-11(14)15-10/h2-4,13H,5H2,1H3
• InChIKey: QJKVIXRACLBRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6-hydroxy-7-methylchromen-2-one
• Synonyms: 6-Hydroxy-7-methyl-4-(chloromethyl)-2H-chromen-2-one; 4-(chloromethyl)-6-hydroxy-7-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD04167233
• PubChem SID: 162098674
• PubChem CID: 941496

CALCULATED PROPERTIES

• Acid pKa: 9.710382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3664043
• LogD (pH = 7.4): 2.364323
• Log P: 2.366431
• Molar Refractivity: 57.6784 cm^3
• Polarizability: 21.773148 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.709

Product Information

• Purity: 95+%