2-methyl-1-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 32067
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1c(cc(c(c1)[N+](=O)[O-])C)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3
• InChIKey: PCCXJSOGGOWRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-methyl-1-nitro-4-(trifluoromethyl)benzene
• Synonyms: 3-Methyl-4-nitrobenzotrifluoride

Database IDs

• CAS Number: 67192-42-1
• MDL Number: MFCD00042323
• PubChem SID: 160995374
• PubChem CID: 144223

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: 43.3934 cm^3
• Polarizability: 15.345336 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%