5-(bromomethyl)-2-fluoro-N-methylaniline

• ChemBase ID: 814588
• Molecular Formular: C8H9BrFN
• Molecular Mass: 218.0661632
• Monoisotopic Mass: 216.99023951
• SMILES: N(c1c(ccc(c1)CBr)F)C
• Canonical SMILES: CNc1cc(CBr)ccc1F
• InChI: InChI=1S/C8H9BrFN/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,11H,5H2,1H3
• InChIKey: CYZXOQYKYPKOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-fluoro-N-methylaniline
• IUPAC Traditional name: 5-(bromomethyl)-2-fluoro-N-methylaniline
• Synonyms: 5-(bromomethyl)-2-fluoro-N-methylaniline

Database IDs

• CAS Number: 771573-10-5

CALCULATED PROPERTIES

• Acid pKa: 19.208965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.35995
• LogD (pH = 7.4): 2.3614442
• Log P: 2.3614633
• Molar Refractivity: 49.3186 cm^3
• Polarizability: 17.621029 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%