4-fluoro-5-nitrobenzene-1,2-diamine

• ChemBase ID: 95405
• Molecular Formular: C6H6FN3O2
• Molecular Mass: 171.1291432
• Monoisotopic Mass: 171.04440467
• SMILES: [N+](=O)(c1c(cc(c(c1)N)N)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1F)N
• InChI: InChI=1S/C6H6FN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2
• InChIKey: QZNALIMEKAACKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 4-fluoro-5-nitrobenzene-1,2-diamine
• Synonyms: 4,5-Diamine-2-fluoronitrobenzene; 4-Fluoro-5-nitrobenzene-1,2-diamine

Database IDs

• CAS Number: 113269-06-0
• MDL Number: MFCD00828924
• PubChem SID: 162082054
• PubChem CID: 3782733

CALCULATED PROPERTIES

• Acid pKa: 18.801746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39801902
• LogD (pH = 7.4): 0.39807928
• Log P: 0.39808002
• Molar Refractivity: 42.9999 cm^3
• Polarizability: 14.340623 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-196°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold

Product Information

• Purity: TECH