2-methoxy-4-nitrobenzene-1-diazonium; tetrafluoroboranuide

• ChemBase ID: 158646
• Molecular Formular: C7H6BF4N3O3
• Molecular Mass: 266.9454528
• Monoisotopic Mass: 267.04383435
• SMILES: [B-](F)(F)(F)F.COc1cc(ccc1[N+]#N)[N+](=O)[O-]
• Canonical SMILES: F[B-](F)(F)F.COc1cc(ccc1[N+]#N)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N3O3.BF4/c1-13-7-4-5(10(11)12)2-3-6(7)9-8;2-1(3,4)5/h2-4H,1H3;/q+1;-1
• InChIKey: GYYABOARHFFQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-nitrobenzene-1-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 2-methoxy-4-nitrobenzenediazonium tetrafluoroborate
• Synonyms: 2-Methoxy-4-nitrobenzenediazonium tetrafluoroborate; Fast Red B tetrafluoroborate salt

Database IDs

• CAS Number: 2357-51-9
• MDL Number: MFCD00013377
• PubChem SID: 24858433; 162252782
• PubChem CID: 18628470

CALCULATED PROPERTIES

• Acid pKa: 15.635822
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5920522
• LogD (pH = 7.4): 1.5920522
• Log P: 1.5920522
• Molar Refractivity: 65.492 cm^3
• Polarizability: 16.15405 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)
• Absorption Wavelength: λmax 375 nm

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Compostion: Dye content, 95%
• Linear Formula: CH3OC6H3(NO2)N2BF4

DETAILS

Sigma Aldrich - 305464

Packaging
25 g in glass bottle