5-bromo-2-fluoro-4-methylaniline

• ChemBase ID: 180244
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: c1c(c(cc(c1Br)C)F)N
• Canonical SMILES: Brc1cc(N)c(cc1C)F
• InChI: InChI=1S/C7H7BrFN/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,10H2,1H3
• InChIKey: VPENPNZYTNWJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-4-methylaniline
• IUPAC Traditional name: 5-bromo-2-fluoro-4-methylaniline
• Synonyms: 5-bromo-2-fluoro-4-methylaniline

Database IDs

• CAS Number: 945244-29-1
• PubChem SID: 164236154
• PubChem CID: 46739114

CALCULATED PROPERTIES

• Acid pKa: 19.365248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5689898
• LogD (pH = 7.4): 2.5691931
• Log P: 2.5691957
• Molar Refractivity: 43.6388 cm^3
• Polarizability: 15.847184 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%