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

• ChemBase ID: 118652
• Molecular Formular: C11H9ClO2
• Molecular Mass: 208.64096
• Monoisotopic Mass: 208.02910721
• SMILES: c12oc(=O)cc(c1ccc(c2)C)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C11H9ClO2/c1-7-2-3-9-8(6-12)5-11(13)14-10(9)4-7/h2-5H,6H2,1H3
• InChIKey: FFFLTPZFXWCHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41295-51-6
• MDL Number: MFCD03848130
• PubChem SID: 162098617
• PubChem CID: 907633

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: 21.131968 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Partition Coefficient: 2.982
• Hydrophobicity(logP): 2.473

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds