Sulfur trioxide triethylamine complex

HCID 222301CAS 761-01-3

Substructure search Find similar structures

Basic information

Standard SMILES: CCN(CC)CC.O=S(=O)=O
InChIKey: YYHPEVZFVMVUNJ-UHFFFAOYSA-N
Molecular formula: C6H15NO3S
Average molar mass: 181.26 g/mol
Monoisotopic mass: 181.07726434

Names & identifiers

Preferred name: Sulfur trioxide triethylamine complex
IUPAC: N,N-diethylethanamine;sulfur trioxide
English name: Sulfur trioxide-triethylamine complex
Molecular formula: C6H15N.O3S
Molecular weight: 181.25

Names & synonyms

DTXSID90278539RefChem:1099228DTXCID40229697761-01-3N,N-diethylethanamine;sulfur trioxideMFCD00043315N,N-diethylethanamine; sulfur trioxideNSC8168NSC 8168NSC 68185Et3N.SO3triethylamine sulphur trioxide

Show more names

TriethylAmine Sulfur Trioxidefur trioxide triethyLTriethylammonium trioxide copolymerTRIETHYLAMINE-SULFUR TRIOXIDE COMPLEXSulfur trioxide-triethylamine complexsulfurtrioxidetriethylaminecomplex95+%N,N-diethylethanamine - oxosulfane dioxide (1:1)

SCHEMBL284131orb3023441NSC-8168NSC68185NSC-68185TN9579N,N-Diethylethanamine sulfur trioxideFS61304

Database identifiers

CAS: 761-01-3
PubChem CID: 222301
DTXSID: DTXSID90278539
EC Number: 629-333-5

Properties

Computed structural properties

Topological polar surface area: 55.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 87.5

Physicochemical properties

Melting point: 85 °C · ~85 °C
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: powder to crystal
color: White to Light yellow to Light orange
BRN: 3993165 · 3993165
InChI: InChI=1S/C6H15N.O3S/c1-4-7(5-2)6-3;1-4(2)3/h4-6H2,1-3H3;
InChIKey: YYHPEVZFVMVUNJ-UHFFFAOYSA-N
SMILES: S(=O)(=O)=O.N(CC)(CC)CC
UNSPSC Code: 12352116 · 12352116
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 3 · 3-10-21
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29211990 · 29211990
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 3-10-21
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29211990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 1 item

UsesReactant for reagent for synthesis of:Anticoagulant and antiplatelet persulfated glycosides or flavonoids containing an oligopolysulfated moietyNarciclasine derivatives for use as anticancer agentsSulfate-conjugated methylprednisolone for use as a colon-specific prodrugTetrasaccharide substrates of heparanase by glycosylation of disaccharidesSynthetic heparin oligosaccharide microarrays for analysis of heparin-protein interactionsDexamethasone 21-sulfate sodium for use as a colon-specific prodrug