CAS 22206-57-1 1-Butanaminium, N,N,N-tributyl-, fluoride, hydrate (HCID 16211673)

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Basic information

CAS: 22206-57-1
Standard SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.[F-]
InChIKey: UQCWXKSHRQJGPH-UHFFFAOYSA-M
Molecular formula: C16H38FNO
Average molar mass: 279.48 g/mol

Names & identifiers

Preferred name: 1-Butanaminium, N,N,N-tributyl-, fluoride, hydrate
IUPAC: tetrabutylazanium;fluoride;hydrate
English name: Tetrabutylammonium fluoride
Molecular formula: C16H36FN
Molecular weight: 261.46

Names & synonyms

1-Butanaminium, N,N,N-tributyl-, fluoride, hydrateRefChem:430817Tetrabutylammonium fluoride hydrate22206-57-1Tetrabutylammonium fluoride xhydrate153005-55-1tetrabutylammoniumfluorid hydrattetrabutylazanium;fluoride;hydrateMFCD00149980C16H38FNO1-Butanaminium,N,N,N-tributyl-, fluoride, hydrate (1:1:?)tetra-n-butylammonium fluoride hydrate

Show more names

TETRA-N-BUTYLAMMONIUM FLUORIDEuoride trihydrate'FLUORIDE' ON SILICA GELTETRABUTYLAMMONIUM FLUOROIDE HYDRATETetrabutylammoniumfluoridehydrate,98%Tetrabutyl Ammonium Fluoridde HydrateTETRABUTYLAMMONIUM FLUORIDE ON ALUMINATetrabutylaMMoniuM fluoride hydrate 98%

TBAF hydratenBu4NF hydrateN,N,N-Tributyl-1-butanaminium Fluoride Hydrate; Tetra-n-butylammonium Fluoride Hydrate; TBAF Hydrate;TBAF H2OSCHEMBL136460tetrabutylammoniumfluoride hydrateTetrabutylammoniumfluoridexhydratetetrabutylazanium hydrate fluoride

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 12
Heavy atoms: 19
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 62 · 62-63 °C(lit.)
Density: 0.953 g/mL · 0.953 g/mL at 25 °C
refractive index: 20 · n20/D 1.456
Flash point: 1 °F · 1 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Methanol (Slightly), Water (Slightly)
form: crystal
color: white
Merck: 14 · 14,9187
BRN: 3570522 · 3570522
Stability: hygroscopic
InChI: 1S/C16H36N.FH.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h5-16H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKey: UQCWXKSHRQJGPH-UHFFFAOYSA-M
SMILES: O.[F-].CCCC[N+](CCCC)(CCCC)CCCC
CAS DataBase Reference: 22206 · 22206-57-1(CAS DataBase Reference)
UNSPSC Code: 12352116 · 12352116

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (97.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1-Butanaminium, N,N,N-tributyl-, fluoride, hydrate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (97.6%)

Safety data

F: 3
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: No
ridadr: UN 2924 3/PG 2
hs_code: 29239000
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements

Chemistry & industry

Applications

UsesReactant for preparation of:Double clathrate hydrates at high pressuresCellulose ethersTerminal olefins via dehydrohalogenation reactionsNeutral and zwitterionic 3-carboranyl thymidine analogues for boron neutron capture therapy

General DescriptionTetrabutylammonium fluoride hydrate is known to be a source of F anion, used in nucleophilic fluorination reactions.