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

• ChemBase ID: 96782
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: O1c2cc(ccc2C(=O)CC1)C(F)(F)F
• Canonical SMILES: O=C1CCOc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)6-1-2-7-8(14)3-4-15-9(7)5-6/h1-2,5H,3-4H2
• InChIKey: BDGGJAUEQDZWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-(trifluoromethyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 2,3-Dihydro-7-(trifluoromethyl)-4H-chromen-4-one; 7-(Trifluoromethyl)chroman-4-one

Database IDs

• CAS Number: 111141-02-7
• MDL Number: MFCD09998165
• PubChem SID: 162083430
• PubChem CID: 13953821

CALCULATED PROPERTIES

• Acid pKa: 14.370889
• 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: 17.128002 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%