5-bromo-3-fluorobenzene-1,2-diamine

• ChemBase ID: 98221
• Molecular Formular: C6H6BrFN2
• Molecular Mass: 205.0276432
• Monoisotopic Mass: 203.96983842
• SMILES: Fc1c(c(cc(c1)Br)N)N
• Canonical SMILES: Brc1cc(N)c(c(c1)F)N
• InChI: InChI=1S/C6H6BrFN2/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,9-10H2
• InChIKey: OZKZRRLKJAXHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 5-bromo-3-fluorobenzene-1,2-diamine
• Synonyms: 5-Bromo-3-fluorobenzene-1,2-diamine; 5-Bromo-3-fluorophenylene-1,2-diamine; 5-Bromo-2,3-diaminofluorobenzene 97%

Database IDs

• CAS Number: 517920-69-3
• MDL Number: MFCD03094270
• PubChem SID: 162084673
• PubChem CID: 2773279

CALCULATED PROPERTIES

• Acid pKa: 18.682413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.22642
• LogD (pH = 7.4): 1.2268431
• Log P: 1.2268485
• Molar Refractivity: 43.298 cm^3
• Polarizability: 15.305533 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%