4-(chloromethyl)-5-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 118662
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)C)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1c(O)cc(c2)C
• InChI: InChI=1S/C11H9ClO3/c1-6-2-8(13)11-7(5-12)4-10(14)15-9(11)3-6/h2-4,13H,5H2,1H3
• InChIKey: LOAXNQQBFLSZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-5-hydroxy-7-methylchromen-2-one
• Synonyms: 4-(Chloromethyl)-5-hydroxy-7-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD06644488
• PubChem SID: 162099197
• PubChem CID: 15758400

CALCULATED PROPERTIES

• Acid pKa: 7.6265335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3632188
• LogD (pH = 7.4): 2.1657255
• Log P: 2.366431
• Molar Refractivity: 57.6784 cm^3
• Polarizability: 21.774563 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: 90%