1-(bromomethyl)-2-nitro-3-(trifluoromethoxy)benzene

• ChemBase ID: 98150
• Molecular Formular: C8H5BrF3NO3
• Molecular Mass: 300.0294096
• Monoisotopic Mass: 298.94048969
• SMILES: BrCc1c(c(ccc1)OC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: BrCc1cccc(c1[N+](=O)[O-])OC(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO3/c9-4-5-2-1-3-6(7(5)13(14)15)16-8(10,11)12/h1-3H,4H2
• InChIKey: SRMJUKBFCLWETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-nitro-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-2-nitro-3-(trifluoromethoxy)benzene
• Synonyms: 1-(Bromomethyl)-2-nitro-3-(trifluoromethoxy)benzene; 3-(Bromomethyl)-2-nitrophenyl trifluoromethyl ether; 3-(Bromomethyl)-2-nitro-alpha,alpha,alpha-trifluoroanisole; alpha-Bromo-2-nitro-3-(trifluoromethoxy)toluene; 2-Nitro-3-(trifluoromethoxy)benzyl bromide

Database IDs

• CAS Number: 1258547-44-2
• PubChem SID: 162084609
• PubChem CID: 68783322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.117079
• LogD (pH = 7.4): 4.117079
• Log P: 4.117079
• Molar Refractivity: 49.3034 cm^3
• Polarizability: 19.34551 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive