1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 252256
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(C(c1cc2c(OCCO2)cc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)9(14)6-1-2-7-8(5-6)16-4-3-15-7/h1-2,5,9,14H,3-4H2
• InChIKey: QBFYQMMKZRQMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethanol
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethanol

Database IDs

• MDL Number: MFCD08444244
• PubChem SID: 164308166
• PubChem CID: 16227135

CALCULATED PROPERTIES

• Acid pKa: 10.723622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7338893
• LogD (pH = 7.4): 1.733686
• Log P: 1.7338918
• Molar Refractivity: 48.9516 cm^3
• Polarizability: 18.453867 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.096

Product Information

• Purity: 95%