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

• ChemBase ID: 51404
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(c1c(cc(cc1)C)[N+](=O)[O-])(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-5-2-3-6(8(9,10)11)7(4-5)12(13)14/h2-4H,1H3
• InChIKey: OKKXWBAMGISRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 154057-13-3
• MDL Number: MFCD16140172
• PubChem SID: 162056167
• PubChem CID: 19783156

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: 15.344963 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%