6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde

• ChemBase ID: 802948
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C1(COc2ccc(cc2C1)C(F)(F)F)C=O
• Canonical SMILES: O=CC1COc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c12-11(13,14)9-1-2-10-8(4-9)3-7(5-15)6-16-10/h1-2,4-5,7H,3,6H2
• InChIKey: VOMXUXVBYUJXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• IUPAC Traditional name: 6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• Synonyms: 6-(TRIFLUOROMETHYL)CHROMANE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 15.592895
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3979158
• LogD (pH = 7.4): 2.3979158
• Log P: 2.3979158
• Molar Refractivity: 51.566 cm^3
• Polarizability: 18.935528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%