Tetrabutylammonium nitrate, 97%
Basic information
- CAS
1941-27-1- Standard SMILES
CCCC[N+](CCCC)(CCCC)CCCC.O=[N+](O)O- InChIKey
XBLCPMLEXDSENP-UHFFFAOYSA-N- Molecular formula
- C16H38N2O3+2
- Average molar mass
- 306.48 g/mol
- Monoisotopic mass
- 306.28824308
Names & identifiers
- Preferred name
- Tetrabutylammonium nitrate, 97%
- IUPAC
- dihydroxy(oxo)azanium;tetrabutylazanium
- English name
- Tetrabutylammonium nitrate
- Molecular formula
- C16H36N2O3
- Molecular weight
- 304.48
Names & synonyms
Tetrabutylammonium nitrate, 97%NSC2211651-Butanaminium,N,N-tributyl-, nitrateNSC-221165WLN: 4K4&4&4 &.N-O3Tetrabutylammonium nitrate, purum, >=97.0% (NT)TBANO3TETRA-N-BUTYLAMMONIUM NITRATETetrabutylazanium nitrateSKL1623N4,4,4,4NO3Tetrabutylammonium n
Show more names
etrabutylazanium,nitratetetrabutyl-ammoniunitrateTETRABUTYLAMMONIUM NITRATETetrabutylammonium nitrate,98%
Database identifiers
- CAS
1941-27-1- PubChem CID
- 6333349
Properties
Computed structural properties
- Topological polar surface area
- 60.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 12
- Heavy atoms
- 21
- Formal charge
- 2
- Complexity
- 142
Physicochemical properties
- Melting point
- 116 · 116-118 °C (lit.)
- Boiling point
- 445.28 °C · 445.28°C (rough estimate)
- Density
- 0.958 · 0.9580 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- solubility
- 0.1 g/mL, · acetonitrile: 0.1 g/mL, clear, colorless
- form
- Fine Crystalline Powder
- color
- White
- Water Solubility
- 2 g/100 · <2 g/100 mL
- Sensitive
- Hygroscopic
- BRN
- 3921016 · 3921016
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents. Hygroscopic - protect from moisture.
- InChI
- InChI=1S/C16H36N.NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h5-16H2,1-4H3;/q+1;-1
- InChIKey
- QHOKENWFMZXSEU-UHFFFAOYSA-N
- SMILES
- [N+](CCCC)(CCCC)(CCCC)CCCC.N([O-])(=O)=O
- CAS DataBase Reference
- 1941 · 1941-27-1(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · 1-Butanaminium, N,N,N-tributyl-, nitrate (1941-27-1)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 3 · GHS03,GHS07
- Signal word
- Danger
- Hazard statements
- 272 · H272-H315-H319-H335
- Precautionary statements
- 210 · P210-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- O,Xi
- Risk Statements
- 8 · 8-36/37/38-9
- Safety Statements
- 17 · 17-26-37/39
- RIDADR
- 1479 · UN 1479 5.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 5475000 · BS5475000
- TSCA
- TSCA listed
- HazardClass
- 5.1 · 5.1
- PackingGroup
- III
- HS Code
- 29239000 · 29239000
- Storage Class
- 5.1 B · 5.1B - Oxidizing hazardous materials
- Hazard Classifications
- 2 Ox · Eye Irrit. 2Ox. Sol. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BS5475000
- ridadr
- UN 1479 5.1/PG 2
- hs_code
- 29239000
- risk_code
- 8-36/37/38-9
- Signal word
- Danger
- Symbol(GHS)
- GHS03,GHS07
- hazard_code
- O,Xi
- safety_code
- 17-26-37/39
- hazard_class
- 5.1
- Storage Class
- 5.1B - Oxidizing hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H272-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Ox. Sol. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesTetra-n-butylammonium nitrate is used in coatings, printing ink, rubber, glass, leather and cosmetics. It serves as a supporting electrolyte in liquid ammonia. It is also used in the preparation of nitrates from triflates. It is employed in the inversion of configuration of alcohols through tosylates. It is also a source of NO3- used in nucleophilic substitution reactions. Further, it is used in the conversion of halides into ketones. In addition to this, it is used as a source of nitronium ions for the nitration of olefins, amides, ribonucleosides, glycols and aromatic compounds.
Preparation methods
PreparationTetrabutylammonium nitrate (TBAN) is prepared from tetrabutylammonium bromide by passing through Amberlite anionic exchange resin with potassium nitrate. The filtrate is evaporated to dryness and recrystallized from benzene to give pure TBAN as a white crystalline solid.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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