1-bromo-5-methyl-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 797985
• Molecular Formular: C8H5BrF3NO2
• Molecular Mass: 284.0300096
• Monoisotopic Mass: 282.94557507
• SMILES: c1(c(cc(c(c1)C)C(F)(F)F)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1Br)C)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO2/c1-4-2-6(9)7(13(14)15)3-5(4)8(10,11)12/h2-3H,1H3
• InChIKey: ZROWPBUUFFSSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-methyl-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-5-methyl-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-5-methyl-2-nitro-4-trifluoromethyl-benzene

Database IDs

• CAS Number: 871571-25-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0732527
• LogD (pH = 7.4): 4.0732527
• Log P: 4.0732527
• Molar Refractivity: 51.0162 cm^3
• Polarizability: 18.548822 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%