4-methyl-6-(trichloromethyl)-2H-pyran-2-one

• ChemBase ID: 85976
• Molecular Formular: C7H5Cl3O2
• Molecular Mass: 227.4724
• Monoisotopic Mass: 225.93551244
• SMILES: o1c(cc(cc1=O)C)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(c1cc(C)cc(=O)o1)(Cl)Cl
• InChI: InChI=1S/C7H5Cl3O2/c1-4-2-5(7(8,9)10)12-6(11)3-4/h2-3H,1H3
• InChIKey: NWTKBJNOJSTMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(trichloromethyl)-2H-pyran-2-one
• IUPAC Traditional name: 4-methyl-6-(trichloromethyl)pyran-2-one
• Synonyms: 4-methyl-6-(trichloromethyl)-2H-pyran-2-one

Database IDs

• MDL Number: MFCD00832732
• PubChem SID: 162073092
• PubChem CID: 737198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4098046
• LogD (pH = 7.4): 2.4098046
• Log P: 2.4098046
• Molar Refractivity: 51.4025 cm^3
• Polarizability: 18.91725 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true