4-bromo-6-fluorobenzene-1,3-diamine

• ChemBase ID: 290317
• Molecular Formular: C6H6BrFN2
• Molecular Mass: 205.0276432
• Monoisotopic Mass: 203.96983842
• SMILES: Nc1c(F)cc(Br)c(N)c1
• Canonical SMILES: Nc1cc(N)c(cc1F)Br
• InChI: InChI=1S/C6H6BrFN2/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,9-10H2
• InChIKey: ARZWRJIHIDYIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-fluorobenzene-1,3-diamine
• IUPAC Traditional name: 4-bromo-6-fluorobenzene-1,3-diamine
• Synonyms: 4-Bromo-6-fluorobenzene-1,3-diamine

Database IDs

• CAS Number: 166818-71-9
• PubChem SID: 180675848
• PubChem CID: 15214750

CALCULATED PROPERTIES

• Acid pKa: 19.185396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2241155
• LogD (pH = 7.4): 1.2268139
• Log P: 1.2268485
• Molar Refractivity: 43.298 cm^3
• Polarizability: 15.309516 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%