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

• ChemBase ID: 278435
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: [N+](=O)(c1cc(c(cc1)CBr)F)[O-]
• Canonical SMILES: BrCc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrFNO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2
• InChIKey: TWQCQFRJJOQBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127349-56-8
• MDL Number: MFCD10000853
• PubChem SID: 164334345
• PubChem CID: 21886132

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: 16.787752 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%; 98%