2-[4-nitro-3-(trifluoromethyl)phenoxy]ethan-1-ol

• ChemBase ID: 263067
• Molecular Formular: C9H8F3NO4
• Molecular Mass: 251.1593296
• Monoisotopic Mass: 251.0405424
• SMILES: c1(C(F)(F)F)c([N+](=O)[O-])ccc(c1)OCCO
• Canonical SMILES: OCCOc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H8F3NO4/c10-9(11,12)7-5-6(17-4-3-14)1-2-8(7)13(15)16/h1-2,5,14H,3-4H2
• InChIKey: QFDJIYCXXRQKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-nitro-3-(trifluoromethyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanol
• Synonyms: 2-[4-nitro-3-(trifluoromethyl)phenoxy]ethan-1-ol

Database IDs

• MDL Number: MFCD13195957
• PubChem SID: 164318977
• PubChem CID: 45792232

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9433053
• LogD (pH = 7.4): 1.9433053
• Log P: 1.9433053
• Molar Refractivity: 52.1119 cm^3
• Polarizability: 18.710487 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%