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

• ChemBase ID: 113555
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CCl
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CCl
• InChI: InChI=1S/C11H9ClO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3
• InChIKey: ISPBECDEFRIYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41295-55-0
• MDL Number: MFCD03731259
• PubChem SID: 162099043
• PubChem CID: 908367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9989036
• LogD (pH = 7.4): 1.9989036
• Log P: 1.9989036
• Molar Refractivity: 57.1195 cm^3
• Polarizability: 21.914806 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Partition Coefficient: 2.64
• Hydrophobicity(logP): 2.307

Product Information

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