2-bromo-5-fluoro-4-methylaniline

• ChemBase ID: 99618
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: Nc1c(cc(c(c1)F)C)Br
• Canonical SMILES: Fc1cc(N)c(cc1C)Br
• InChI: InChI=1S/C7H7BrFN/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,10H2,1H3
• InChIKey: ZHSUEJWJGKIOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-4-methylaniline
• IUPAC Traditional name: 2-bromo-5-fluoro-4-methylaniline
• Synonyms: 2-Bromo-5-fluoro-4-methylaniline 98%

Database IDs

• CAS Number: 202865-78-9
• MDL Number: MFCD00142871
• PubChem SID: 162085881
• PubChem CID: 2773379

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5685916
• LogD (pH = 7.4): 2.569188
• Log P: 2.5691957
• Molar Refractivity: 43.6388 cm^3
• Polarizability: 15.850436 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant