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

• ChemBase ID: 93739
• Molecular Formular: C6H6BrFN2
• Molecular Mass: 205.0276432
• Monoisotopic Mass: 203.96983842
• SMILES: Nc1c(c(ccc1N)Br)F
• Canonical SMILES: Nc1ccc(c(c1N)F)Br
• InChI: InChI=1S/C6H6BrFN2/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,9-10H2
• InChIKey: ZTSHEADNOHWIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-3-fluorobenzene-1,2-diamine
• Synonyms: 4-Bromo-3-fluorophenylene-1,2-diamine; 3,4-Diamino-2-fluorobromobenzene; 4-Bromo-3-fluorobenzene-1,2-diamine

Database IDs

• CAS Number: 886762-86-3
• MDL Number: MFCD07368683
• PubChem SID: 162080405
• PubChem CID: 2783203

CALCULATED PROPERTIES

• Acid pKa: 18.184917
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2261821
• LogD (pH = 7.4): 1.22684
• Log P: 1.2268485
• Molar Refractivity: 43.298 cm^3
• Polarizability: 15.31184 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-86(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive