1-methyl-3-nitro-2-(trifluoromethyl)benzene

• ChemBase ID: 51405
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(c1c(cccc1[N+](=O)[O-])C)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(F)(F)F)C
• InChI: InChI=1S/C8H6F3NO2/c1-5-3-2-4-6(12(13)14)7(5)8(9,10)11/h2-4H,1H3
• InChIKey: QSNTZLUZBNSESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methyl-3-nitro-2-(trifluoromethyl)benzene
• Synonyms: 2-Methyl-6-nitrobenzotrifluoride

Database IDs

• MDL Number: MFCD16140173
• PubChem SID: 162056168
• PubChem CID: 17995664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3044999
• LogD (pH = 7.4): 3.3044999
• Log P: 3.3044999
• Molar Refractivity: 44.3976 cm^3
• Polarizability: 15.345779 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%