6-(trifluoromethoxy)-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 802991
• Molecular Formular: C11H9F3O4
• Molecular Mass: 262.1819696
• Monoisotopic Mass: 262.04529343
• SMILES: C1C(Oc2ccc(cc2C1)OC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C11H9F3O4/c12-11(13,14)18-7-2-4-8-6(5-7)1-3-9(17-8)10(15)16/h2,4-5,9H,1,3H2,(H,15,16)
• InChIKey: LWFGUHXHGBQWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethoxy)-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 6-(TRIFLUOROMETHOXY)CHROMANE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2286205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1707181
• LogD (pH = 7.4): -0.019187145
• Log P: 3.421083
• Molar Refractivity: 49.332 cm^3
• Polarizability: 20.296825 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%