4-(bromomethyl)-1-fluoro-2-nitrobenzene

• ChemBase ID: 100793
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: BrCc1cc(c(cc1)F)[N+](=O)[O-]
• Canonical SMILES: BrCc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H5BrFNO2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,4H2
• InChIKey: OAMKMERAYXDUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-fluoro-2-nitrobenzene
• IUPAC Traditional name: 4-(bromomethyl)-1-fluoro-2-nitrobenzene
• Synonyms: 4-Fluoro-3-nitrobenzyl bromide

Database IDs

• CAS Number: 15017-52-4
• MDL Number: MFCD03412241
• PubChem SID: 162086959
• PubChem CID: 10868208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8286693
• LogD (pH = 7.4): 2.8286693
• Log P: 2.8286693
• Molar Refractivity: 45.4453 cm^3
• Polarizability: 16.788544 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%