1-nitro-2-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 51393
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(c(cccc1)CC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-6-3-1-2-4-7(6)12(13)14/h1-4H,5H2
• InChIKey: LMUDYZWHWMEFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1-nitro-2-(2,2,2-trifluoroethyl)benzene
• Synonyms: 1-Nitro-2-(2,2,2-trifluoroethyl)benzene

Database IDs

• MDL Number: MFCD14525517
• PubChem SID: 162056156
• PubChem CID: 45790964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0613816
• LogD (pH = 7.4): 3.0613816
• Log P: 3.0613816
• Molar Refractivity: 43.8082 cm^3
• Polarizability: 15.353858 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%