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

• ChemBase ID: 68895
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(c(cc(cc1)C(F)(F)F)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-5-2-3-6(8(9,10)11)4-7(5)12(13)14/h2-4H,1H3
• InChIKey: VFERJFHPHSUIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methyl-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 1-Methyl-2-nitro-4-(trifluoromethyl)benzene; 4-Methyl-3-nitrobenzotrifluoride 98%; 2-Nitro-4-(trifluoromethyl)toluene

Database IDs

• CAS Number: 65754-26-9
• MDL Number: MFCD00272402
• PubChem SID: 162034625
• PubChem CID: 1472885

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: 15.345375 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C/8mm

Safety Information

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

Product Information

• Purity: 95+%