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

• ChemBase ID: 97732
• Molecular Formular: C6H6BrFN2
• Molecular Mass: 205.0276432
• Monoisotopic Mass: 203.96983842
• SMILES: Nc1c(c(c(cc1)F)Br)N
• Canonical SMILES: Nc1ccc(c(c1N)Br)F
• InChI: InChI=1S/C6H6BrFN2/c7-5-3(8)1-2-4(9)6(5)10/h1-2H,9-10H2
• InChIKey: TVBIACHAJVSZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1257535-06-0
• MDL Number: MFCD18071059
• PubChem SID: 162084295
• PubChem CID: 53395390

CALCULATED PROPERTIES

• Acid pKa: 19.92329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2255105
• LogD (pH = 7.4): 1.2268316
• Log P: 1.2268485
• Molar Refractivity: 43.298 cm^3
• Polarizability: 15.315205 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive