1-nitro-4-(1,1,1-trifluoropropan-2-yl)benzene

• ChemBase ID: 51396
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1(ccc(cc1)C(C(F)(F)F)C)[N+](=O)[O-]
• Canonical SMILES: CC(C(F)(F)F)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8F3NO2/c1-6(9(10,11)12)7-2-4-8(5-3-7)13(14)15/h2-6H,1H3
• InChIKey: NEEBNUPDRJLNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(1,1,1-trifluoropropan-2-yl)benzene
• IUPAC Traditional name: 1-nitro-4-(1,1,1-trifluoropropan-2-yl)benzene
• Synonyms: 1-Nitro-4-(2,2,2-trifluoro-1-methyl-ethyl)benzene

Database IDs

• MDL Number: MFCD14525520
• PubChem SID: 162056159
• PubChem CID: 45790967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4355335
• LogD (pH = 7.4): 3.4355335
• Log P: 3.4355335
• Molar Refractivity: 48.4314 cm^3
• Polarizability: 17.12956 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%