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

• ChemBase ID: 797964
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])CBr)F
• Canonical SMILES: BrCc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrFNO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
• InChIKey: KQAKOKGCKNKARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-fluoro-4-nitrobenzene
• IUPAC Traditional name: 2-(bromomethyl)-1-fluoro-4-nitrobenzene
• Synonyms: 2-Bromomethyl-1-fluoro-4-nitro-benzene

Database IDs

• CAS Number: 454-15-9

CALCULATED PROPERTIES

• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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: 16.787174 Å^3

PROPERTIES

Product Information

• Purity: 98%