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

• ChemBase ID: 258555
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: [N+](=O)(c1c(cc(cc1)F)CBr)[O-]
• Canonical SMILES: BrCc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrFNO2/c8-4-5-3-6(9)1-2-7(5)10(11)12/h1-3H,4H2
• InChIKey: ZODQWFPDKBKNTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09736331
• PubChem SID: 164314465
• PubChem CID: 10561643

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: 46.4495 cm^3
• Polarizability: 16.787523 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.73

Product Information

• Purity: 95%