3-methyl-4-nitrobenzene-1-diazonium; tetrafluoroboranuide

• ChemBase ID: 134358
• Molecular Formular: C7H6BF4N3O2
• Molecular Mass: 250.9460528
• Monoisotopic Mass: 251.04891973
• SMILES: [B-](F)(F)(F)F.Cc1cc(ccc1[N+](=O)[O-])[N+]#N
• Canonical SMILES: F[B-](F)(F)F.N#[N+]c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N3O2.BF4/c1-5-4-6(9-8)2-3-7(5)10(11)12;2-1(3,4)5/h2-4H,1H3;/q+1;-1
• InChIKey: IEYBUBIALAIMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzene-1-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 3-methyl-4-nitrobenzenediazonium tetrafluoroborate
• Synonyms: 2-Methyl-4-nitrobenzenediazonium tetrafluoroborate; Fast Red RL salt

Database IDs

• CAS Number: 455-90-3
• EC Number: 207-252-2
• MDL Number: MFCD00078520
• PubChem SID: 162228634
• PubChem CID: 71308793
• Color Index Number: 37100

CALCULATED PROPERTIES

• Acid pKa: 17.564558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.263145
• LogD (pH = 7.4): 2.263145
• Log P: 2.263145
• Molar Refractivity: 64.07 cm^3
• Polarizability: 15.340326 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XT0565000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C