1,5-dimethyl-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 93170
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: FC(c1c(cc(c(c1)[N+](=O)[O-])C)C)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1C)C)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-5-3-6(2)8(13(14)15)4-7(5)9(10,11)12/h3-4H,1-2H3
• InChIKey: HMRYPTHOPWUPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,5-dimethyl-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2,4-Dimethyl-5-nitrobenzotrifluoride

Database IDs

• MDL Number: MFCD01631630
• PubChem SID: 162079855
• PubChem CID: 2774277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8179212
• LogD (pH = 7.4): 3.8179212
• Log P: 3.8179212
• Molar Refractivity: 49.4388 cm^3
• Polarizability: 17.057896 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35°C

Safety Information

• Storage Warning: Toxic