8-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 287885
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: O=C1CCOc2c1cccc2C(F)(F)F
• Canonical SMILES: O=C1CCOc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)7-3-1-2-6-8(14)4-5-15-9(6)7/h1-3H,4-5H2
• InChIKey: OQGMJRUOBDTBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-(trifluoromethyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-(Trifluoromethyl)chroman-4-one

Database IDs

• CAS Number: 890839-66-4
• MDL Number: MFCD11506686
• PubChem SID: 180673416
• PubChem CID: 42614599

CALCULATED PROPERTIES

• Acid pKa: 14.2830105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1894124
• LogD (pH = 7.4): 2.1894124
• Log P: 2.1894124
• Molar Refractivity: 47.038 cm^3
• Polarizability: 17.128813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%