5-bromo-2-fluoro-N-methylaniline

• ChemBase ID: 290479
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: CNc1cc(Br)ccc1F
• Canonical SMILES: CNc1cc(Br)ccc1F
• InChI: InChI=1S/C7H7BrFN/c1-10-7-4-5(8)2-3-6(7)9/h2-4,10H,1H3
• InChIKey: CICFTLHOMUTOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-N-methylaniline
• IUPAC Traditional name: 5-bromo-2-fluoro-N-methylaniline
• Synonyms: 5-Bromo-2-fluoro-N-methylaniline

Database IDs

• CAS Number: 1153252-25-5
• PubChem SID: 180676010
• PubChem CID: 43555744

CALCULATED PROPERTIES

• Acid pKa: 18.664412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.35672
• LogD (pH = 7.4): 2.3574688
• Log P: 2.3574786
• Molar Refractivity: 44.091 cm^3
• Polarizability: 15.913534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%