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

• ChemBase ID: 118648
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: c12c(c(cc(=O)o1)CCl)cc(c(c2)C)C
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C12H11ClO2/c1-7-3-10-9(6-13)5-12(14)15-11(10)4-8(7)2/h3-5H,6H2,1-2H3
• InChIKey: CLYXXOOLIRDIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 146463-74-3
• MDL Number: MFCD03848127
• PubChem SID: 162098092
• PubChem CID: 907265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1834178
• LogD (pH = 7.4): 3.1834178
• Log P: 3.1834178
• Molar Refractivity: 60.7387 cm^3
• Polarizability: 22.892097 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Partition Coefficient: 3.315
• Hydrophobicity(logP): 2.922

Product Information

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