3-bromo-5-fluoroaniline

• ChemBase ID: 68912
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: Nc1cc(cc(c1)F)Br
• Canonical SMILES: Nc1cc(F)cc(c1)Br
• InChI: InChI=1S/C6H5BrFN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
• InChIKey: NGZAVSDIXFIWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoroaniline
• IUPAC Traditional name: 3-bromo-5-fluoroaniline
• Synonyms: 3-Bromo-5-fluoroaniline

Database IDs

• CAS Number: 7087-65-2; 134168-97-1
• MDL Number: MFCD07779529
• PubChem SID: 162034642
• PubChem CID: 15020155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0553963
• LogD (pH = 7.4): 2.0557697
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.124172 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%