1-nitro-2-(trifluoromethyl)benzene

• ChemBase ID: 54675
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(c(cccc1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H
• InChIKey: NDZJSUCUYPZXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-NO2 2-CF3 benzene
• Synonyms: 2-trifluoromethylnitrobenzene; 1-Nitro-2-trifluoromethyl-benzene; 2-Nitrobenzotrifluoride 98%; 1-Nitro-2-(trifluoromethyl)benzene

Database IDs

• CAS Number: 384-22-5
• MDL Number: MFCD00007145
• PubChem SID: 162059438
• PubChem CID: 9795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7910786
• LogD (pH = 7.4): 2.7910786
• Log P: 2.7910786
• Molar Refractivity: 38.3522 cm^3
• Polarizability: 13.642237 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-32°C
• Boiling Point: 104-105°C/20mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%