5-fluoro-3-nitrobenzene-1,2-diamine

• ChemBase ID: 797445
• Molecular Formular: C6H6FN3O2
• Molecular Mass: 171.1291432
• Monoisotopic Mass: 171.04440467
• SMILES: c1(c(c(cc(c1)F)[N+](=O)[O-])N)N
• Canonical SMILES: Fc1cc(N)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H6FN3O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,8-9H2
• InChIKey: ZSMCJPBOBDFJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 5-fluoro-3-nitrobenzene-1,2-diamine
• Synonyms: 5-Fluoro-3-nitrobenzene-1,2-diaMine

Database IDs

• CAS Number: 170098-85-8

CALCULATED PROPERTIES

• Acid pKa: 14.9239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0480732
• LogD (pH = 7.4): 1.04808
• Log P: 1.0480801
• Molar Refractivity: 41.9957 cm^3
• Polarizability: 14.342582 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%