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

• ChemBase ID: 51408
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: C(c1c(cc(cc1)Br)[N+](=O)[O-])(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-4-1-2-5(7(9,10)11)6(3-4)12(13)14/h1-3H
• InChIKey: WPDWGHAFCXNYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 251115-21-6
• MDL Number: MFCD11226284
• PubChem SID: 162056171
• PubChem CID: 18371261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5598311
• LogD (pH = 7.4): 3.5598311
• Log P: 3.5598311
• Molar Refractivity: 45.975 cm^3
• Polarizability: 16.867481 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%