2-bromo-3-fluoroaniline

• ChemBase ID: 68518
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: Nc1c(c(ccc1)F)Br
• Canonical SMILES: Brc1c(N)cccc1F
• InChI: InChI=1S/C6H5BrFN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2
• InChIKey: XZRSXRUYZXBTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluoroaniline
• IUPAC Traditional name: 2-bromo-3-fluoroaniline
• Synonyms: 2-Bromo-3-fluorophenylamine; 2-Bromo-3-fluoroaniline; 2-Bromo-3-fluoro-phenylamine; 2-Bromo-3-fluoroaniline 98%

Database IDs

• CAS Number: 111721-75-6
• MDL Number: MFCD07369915
• PubChem SID: 162034249
• PubChem CID: 14770005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0556116
• LogD (pH = 7.4): 2.0557723
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.134717 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%