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

• ChemBase ID: 118628
• Molecular Formular: C11H8Cl2O2
• Molecular Mass: 243.08602
• Monoisotopic Mass: 241.99013486
• SMILES: c12c(c(cc(=O)o1)CCl)cc(c(c2)C)Cl
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C11H8Cl2O2/c1-6-2-10-8(4-9(6)13)7(5-12)3-11(14)15-10/h2-4H,5H2,1H3
• InChIKey: PHZRSPOUDXXWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976182
• PubChem SID: 162099113
• PubChem CID: 939642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.274041
• LogD (pH = 7.4): 3.274041
• Log P: 3.274041
• Molar Refractivity: 60.5023 cm^3
• Polarizability: 23.043055 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Partition Coefficient: 3.609
• Hydrophobicity(logP): 3.186

Product Information

• Purity: 95%; 95+%