4-(chloromethyl)-7,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 118622
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: c12c(c(cc(=O)o1)CCl)ccc(c2C)C
• Canonical SMILES: ClCc1cc(=O)oc2c1ccc(c2C)C
• InChI: InChI=1S/C12H11ClO2/c1-7-3-4-10-9(6-13)5-11(14)15-12(10)8(7)2/h3-5H,6H2,1-2H3
• InChIKey: IVPYSAYHCFQONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-7,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-7,8-dimethylchromen-2-one
• Synonyms: 4-(Chloromethyl)-7,8-dimethyl-2H-chromen-2-one; 4-Chloromethyl-7,8-dimethyl-chromen-2-one

Database IDs

• CAS Number: 41295-57-2
• MDL Number: MFCD03848129
• PubChem SID: 162098487
• PubChem CID: 907361

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: 22.893583 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Partition Coefficient: 3.239
• Hydrophobicity(logP): 2.922

Product Information

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