CAS 35895-70-6 N,N,N-Tributylbutan-1-aminium trifluoroacetate (HCID 3084618)

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Basic information

CAS: 35895-70-6
Standard SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])C(F)(F)F
InChIKey: WTEXQPWIUJQYJQ-UHFFFAOYSA-M
Molecular formula: C18H36F3NO2
Average molar mass: 355.5 g/mol
Monoisotopic mass: 355.26981405

Names & identifiers

Preferred name: N,N,N-Tributylbutan-1-aminium trifluoroacetate
IUPAC: tetrabutylazanium;2,2,2-trifluoroacetate
English name: Tetrabutylammonium triflate
Molecular formula: C17H36F3NO3S
Molecular weight: 391.53

Names & synonyms

DTXSID70957310N,N,N-Tributylbutan-1-aminium trifluoroacetateRefChem:1090333DTXCID801385251Tetrabutyl-ammonium trifluoroacetate39481-22-6tetrabutylammonium trifluoroacetateTetrabutylammonium 2,2,2-trifluoroacetateSCHEMBL107845TetrabutylammoniumtrifluoracetatTetrabutyl-ammoniumtrifluoroacetateMFCD32644652

Show more names

SKL1442SKL1621N4,4,4,4TFMS[N4,4,4,4] OTfTetrabutylammonium Tri ateTETRABUTYLAMMONIUM TRIFLATETetra-n-butylammonium triflateTetra(but-1-yl)ammonium triflateTetrakis(but-1-yl)ammonium triflate

AS-98040G67652F568427

Database identifiers

CAS: 35895-70-6
PubChem CID

Properties

Computed structural properties

Topological polar surface area: 40.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 12
Heavy atoms: 24
Formal charge: 0
Complexity: 194

Physicochemical properties

Melting point: 110 · 110-114 °C 112-113 °C (lit.)
storage temp.: Inert atmosphere,Room Temperature
solubility: 0.1 g/mL, · methanol: 0.1 g/mL, clear, colorless
form: powder to crystal
color: White to Almost white
Sensitive: Hygroscopic
BRN: 4172978 · 4172978
InChI: 1S/C16H36N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKey: YNJQKNVVBBIPBA-UHFFFAOYSA-M
SMILES: [O-]S(=O)(=O)C(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC
CAS DataBase Reference: 35895 · 35895-70-6(CAS DataBase Reference)
UNSPSC Code: 12352116 · 12352116
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29239000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Irritant/Hygroscopic
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

UsesUsed as a catalyst for the reactions of condensation of alcohols and carboxylic acids, reaction of aromatic compounds with sulfonyl chlorides, cracking of alkanes, alkylation of alkenes, isomerisation of alkanes and trans-alkylation of aromatics, trans-bromination and other Friedel-Crafts reactions.