2-bromo-4-fluoro-5-methylaniline

• ChemBase ID: 97032
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: Nc1c(cc(c(c1)C)F)Br
• Canonical SMILES: Fc1cc(Br)c(cc1C)N
• InChI: InChI=1S/C7H7BrFN/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,10H2,1H3
• InChIKey: TVGJGCSBDAWDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1065076-39-2
• PubChem SID: 162104349
• PubChem CID: 20747452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5679653
• LogD (pH = 7.4): 2.5691803
• Log P: 2.5691957
• Molar Refractivity: 43.6388 cm^3
• Polarizability: 15.851201 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%