5-bromo-2-fluoroaniline

• ChemBase ID: 16327
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(ccc(c(c1)N)F)Br
• Canonical SMILES: Brc1ccc(c(c1)N)F
• InChI: InChI=1S/C6H5BrFN/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
• InChIKey: ADWKOCXRCRSMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoroaniline
• IUPAC Traditional name: 5-bromo-2-fluoroaniline
• Synonyms: 1-Amino-5-bromo-2-fluorobenzene; 5-Bromo-2-fluoroaniline 98+%; 5-Bromo-2-fluoroaniline

Database IDs

• CAS Number: 2724-09-6; 2924-09-6; 2924-9-6
• MDL Number: MFCD03094181
• PubChem SID: 160979634
• PubChem CID: 2769407

CALCULATED PROPERTIES

• Acid pKa: 18.495296
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.055713
• LogD (pH = 7.4): 2.0557737
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.125014 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/12mm
• Hydrophobicity(logP): 2.125

Safety Information

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

Product Information

• Purity: 95%; 98%