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

• ChemBase ID: 7626
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(ccc(c(c1)C(F)(F)F)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C8H6F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h2-4H,1H3
• InChIKey: SVQCVQCIZWSPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methyl-4-nitro-2-(trifluoromethyl)benzene
• Synonyms: 4-Nitro-2-(trifluoromethyl)toluene; 4-Methyl-3-(trifluoromethyl)nitrobenzene; 1-methyl-4-nitro-2-(trifluoromethyl)benzene; 2-Methyl-5-nitrobenzotrifluoride

Database IDs

• CAS Number: 89976-12-5
• MDL Number: MFCD01631684
• PubChem SID: 160970933
• PubChem CID: 2775447

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: 15.344557 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.267

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95%; 97%