4-(chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase ID: 118625
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c12c(c(cc(=O)o1)CCl)ccc(c2C)O
• Canonical SMILES: ClCc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C11H9ClO3/c1-6-9(13)3-2-8-7(5-12)4-10(14)15-11(6)8/h2-4,13H,5H2,1H3
• InChIKey: JVVZWJIRFMWXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-7-hydroxy-8-methylchromen-2-one
• Synonyms: 4-(Chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD03937668
• PubChem SID: 162098489
• PubChem CID: 5423877

CALCULATED PROPERTIES

• Acid pKa: 8.187896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3655462
• LogD (pH = 7.4): 2.3012807
• Log P: 2.366431
• Molar Refractivity: 57.6784 cm^3
• Polarizability: 21.77447 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Partition Coefficient: 2.633
• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%; 95+%