1-bromo-2-nitro-4,5-bis(trifluoromethyl)benzene

• ChemBase ID: 96268
• Molecular Formular: C8H2BrF6NO2
• Molecular Mass: 338.0013992
• Monoisotopic Mass: 336.91730963
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)C(F)(F)F)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1Br)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2BrF6NO2/c9-5-1-3(7(10,11)12)4(8(13,14)15)2-6(5)16(17)18/h1-2H
• InChIKey: JIJNLAOEXTXBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-nitro-4,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-nitro-4,5-bis(trifluoromethyl)benzene
• Synonyms: 4,5-Bis(trifluoromethyl)-1-bromo-2-nitrobenzene; 4,5-Bis(trifluoromethyl)-2-bromonitrobenzene; 1-Bromo-2-nitro-4,5-bis-trifluoromethyl-benzene

Database IDs

• CAS Number: 229957-08-8
• PubChem SID: 162082917
• PubChem CID: 2781233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.43768
• LogD (pH = 7.4): 4.43768
• Log P: 4.43768
• Molar Refractivity: 51.9487 cm^3
• Polarizability: 18.725132 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 98%