1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol

• ChemBase ID: 234830
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: [N+](=O)(c1ccc(C(C(F)(F)F)(O)C)cc1)[O-]
• Canonical SMILES: CC(C(F)(F)F)(c1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C9H8F3NO3/c1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16/h2-5,14H,1H3
• InChIKey: VUESJESTGDDESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
• Synonyms: 1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol

Database IDs

• MDL Number: MFCD16068013
• PubChem SID: 164290740
• PubChem CID: 58813053

CALCULATED PROPERTIES

• Acid pKa: 10.618858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4413168
• LogD (pH = 7.4): 2.4410582
• Log P: 2.4413202
• Molar Refractivity: 49.9571 cm^3
• Polarizability: 17.930393 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%