4-nitrobenzene-1-diazonium; tetrafluoroboranuide

• ChemBase ID: 93641
• Molecular Formular: C6H4BF4N3O2
• Molecular Mass: 236.9194728
• Monoisotopic Mass: 237.03326966
• SMILES: [N+](#N)c1ccc(cc1)[N+](=O)[O-].[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.N#[N+]c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N3O2.BF4/c7-8-5-1-3-6(4-2-5)9(10)11;2-1(3,4)5/h1-4H;/q+1;-1
• InChIKey: AFULQCYCQAHYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 4-nitrobenzenediazonium tetrafluoroborate
• Synonyms: 4-Nitrobenzenediazonium tetrafluoroborate; C.I. 37035; Azoic Diazo No. 37; Fast Red GG salt; 4-Nitrobenzenediazonium tetrafluoroborate

Database IDs

• CAS Number: 456-27-9
• EC Number: 207-261-1
• MDL Number: MFCD00012005
• Beilstein Number: 3599869
• PubChem SID: 24857715; 162080326
• PubChem CID: 68006
• Color Index Number: 37035

CALCULATED PROPERTIES

• Acid pKa: 15.820311
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7497234
• LogD (pH = 7.4): 1.7497234
• Log P: 1.7497234
• Molar Refractivity: 58.0246 cm^3
• Polarizability: 13.5892935 Å^3
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C (dec.); 144-148°C

Safety Information

• Storage Warning: Irritant
• RTECS: CZ1723000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1759; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45; 9-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; 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 1759 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 97%
• Grade: purum
• Compostion: Dye content, >90%
• Linear Formula: C6H4N3O2 · BF4

DETAILS

Sigma Aldrich - 294438

Packaging
10, 25 g in poly bottle