6-chloro-4-(chloromethyl)-5,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 118629
• Molecular Formular: C12H10Cl2O2
• Molecular Mass: 257.1126
• Monoisotopic Mass: 256.00578492
• SMILES: c1(c2c(c(c(cc2oc(=O)c1)C)Cl)C)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1c(C)c(c(c2)C)Cl
• InChI: InChI=1S/C12H10Cl2O2/c1-6-3-9-11(7(2)12(6)14)8(5-13)4-10(15)16-9/h3-4H,5H2,1-2H3
• InChIKey: FEPJUWJEMJYJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(chloromethyl)-5,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-(chloromethyl)-5,7-dimethylchromen-2-one
• Synonyms: 6-Chloro-4-(chloromethyl)-5,7-dimethyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD04181306
• PubChem SID: 162102821
• PubChem CID: 943991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7874625
• LogD (pH = 7.4): 3.7874625
• Log P: 3.7874625
• Molar Refractivity: 65.5435 cm^3
• Polarizability: 24.79797 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.866

Product Information

• Purity: 95+%