4-(bromomethyl)-2-fluoroaniline

• ChemBase ID: 97360
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: BrCc1cc(c(cc1)N)F
• Canonical SMILES: BrCc1ccc(c(c1)F)N
• InChI: InChI=1S/C7H7BrFN/c8-4-5-1-2-7(10)6(9)3-5/h1-3H,4,10H2
• InChIKey: UWKYHWKAWJPQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-fluoroaniline
• IUPAC Traditional name: 4-(bromomethyl)-2-fluoroaniline
• Synonyms: 4-Amino-3-fluorobenzyl bromide

Database IDs

• MDL Number: MFCD03094242
• PubChem SID: 162083970
• PubChem CID: 2737681

CALCULATED PROPERTIES

• Acid pKa: 19.183899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0595355
• LogD (pH = 7.4): 2.0597563
• Log P: 2.0597591
• Molar Refractivity: 43.8252 cm^3
• Polarizability: 15.825257 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant