4-(bromomethyl)-3-fluoroaniline

• ChemBase ID: 802855
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: Nc1cc(c(cc1)CBr)F
• Canonical SMILES: BrCc1ccc(cc1F)N
• InChI: InChI=1S/C7H7BrFN/c8-4-5-1-2-6(10)3-7(5)9/h1-3H,4,10H2
• InChIKey: OQWOAAVGYYGQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-3-fluoroaniline
• IUPAC Traditional name: 4-(bromomethyl)-3-fluoroaniline
• Synonyms: 4-(BROMOMETHYL)-3-FLUOROBENZENAMINE

Database IDs

• CAS Number: 1196157-48-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0583735
• LogD (pH = 7.4): 2.0597417
• Log P: 2.0597591
• Molar Refractivity: 43.8252 cm^3
• Polarizability: 15.824169 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%