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

• ChemBase ID: 231731
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: c12oc(=O)cc(c1ccc(c2)CC)CCl
• Canonical SMILES: CCc1ccc2c(c1)oc(=O)cc2CCl
• InChI: InChI=1S/C12H11ClO2/c1-2-8-3-4-10-9(7-13)6-12(14)15-11(10)5-8/h3-6H,2,7H2,1H3
• InChIKey: MXSFELXUKWXHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-7-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-7-ethylchromen-2-one
• Synonyms: 4-Chloromethyl-7-ethyl-chromen-2-one

Database IDs

• MDL Number: MFCD03980934
• PubChem SID: 164287641
• PubChem CID: 2437243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.114565
• LogD (pH = 7.4): 3.114565
• Log P: 3.114565
• Molar Refractivity: 60.2985 cm^3
• Polarizability: 22.967367 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%