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

• ChemBase ID: 51398
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(c(cc(cc1)C)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
• InChIKey: XEQAJBVCRSOQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87617-21-8
• MDL Number: MFCD04972921
• PubChem SID: 162056161
• PubChem CID: 13455432

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: 15.34491 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%; 97%