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

• ChemBase ID: 231698
• Molecular Formular: C14H15ClO2
• Molecular Mass: 250.7207
• Monoisotopic Mass: 250.0760574
• SMILES: c12c(c(cc(=O)o1)CCl)cc(c(c2)C)C(C)C
• Canonical SMILES: ClCc1cc(=O)oc2c1cc(C(C)C)c(c2)C
• InChI: InChI=1S/C14H15ClO2/c1-8(2)11-6-12-10(7-15)5-14(16)17-13(12)4-9(11)3/h4-6,8H,7H2,1-3H3
• InChIKey: WBFFLHSKRLXYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-7-methyl-6-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 4-(chloromethyl)-6-isopropyl-7-methylchromen-2-one
• Synonyms: 4-Chloromethyl-6-isopropyl-7-methyl-chromen-2-one

Database IDs

• MDL Number: MFCD03978447
• PubChem SID: 164287608
• PubChem CID: 2431954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9150054
• LogD (pH = 7.4): 3.9150054
• Log P: 3.9150054
• Molar Refractivity: 69.8883 cm^3
• Polarizability: 26.566149 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.85

Product Information

• Purity: 95%