3-(bromomethyl)-4-fluoroaniline

• ChemBase ID: 98201
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: BrCc1c(ccc(c1)N)F
• Canonical SMILES: BrCc1cc(N)ccc1F
• InChI: InChI=1S/C7H7BrFN/c8-4-5-3-6(10)1-2-7(5)9/h1-3H,4,10H2
• InChIKey: QXHIYBUKUIBLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-4-fluoroaniline
• IUPAC Traditional name: 3-(bromomethyl)-4-fluoroaniline
• Synonyms: 5-Amino-2-fluorobenzyl bromide

Database IDs

• MDL Number: MFCD03094258
• PubChem SID: 162084654
• PubChem CID: 2737683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0551348
• LogD (pH = 7.4): 2.0597007
• Log P: 2.0597591
• Molar Refractivity: 43.8252 cm^3
• Polarizability: 15.824064 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant