O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate

HCID 24898642CAS 330641-16-2

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Grundinformationen

Standard-SMILES: CN(C)C(On1nnc2ccc(Cl)cc21)=[N+](C)C.F[B-](F)(F)F
InChIKey: GBGVQFJZGHBZMC-UHFFFAOYSA-N
Summenformel: C11H15BClF4N5O
Durchschnittliche Molmasse: 355,53 g/mol
Monoisotopische Masse: 355,0994306

Namen und Bezeichner

Bevorzugter Name: O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate
IUPAC: [(6-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
Englischer Name: O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate
Summenformel: C11H15BClF4N5O
Molmasse: 355.53

Namen und Synonyme

O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborateRefChem:855137608-824-8330641-16-2C11H15BClF4N5O1-[Bis(dimethylamino)methylen]-5-chlorobenzotriazolium 3-oxide tetrafluoroborate[(6-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium;tetrafluoroborate1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-,tetrafluoroborate(1-), 3-oxide876593-69-0TCTU ReagentSCHEMBL419612SCHEMBL1069721

Weitere Namen anzeigen

TCTUTCLu1-H-BENZOTCAS:330641-16-2o-(1H-6-chlorobenzotriazole-1--tetramethyluronium tetrafluoroborateO-(6-Chlorobenzotriazol-1-yl)-N,N,N′,N′-tetramO-(6-Chlorobenzotriazol-1-yl)-N,N,N′,N′-tetrametTCTU O-(6-Chloro-1- hydrocibenzotriazol-1-yl)- -1,1,3,3-O-(6-Chlorobenzotriazol-1-yl)-N,N,N'',N''-tetramethyluronium

SCHEMBL29467313KTC-1010-PIDTXSID50647863GBGVQFJZGHBZMC-UHFFFAOYSA-NMFCD04973270AKOS015909768AKOS015965056AKOS030228498

Datenbank-Bezeichner

CAS: 330641-16-2
PubChem CID: 24898642
DTXSID: DTXSID50647863
EC Number: 608-824-8

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 46,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 3
Schwere Atome: 23
Formalladung: 0
Komplexität: 337

Physikochemische Eigenschaften

Schmelzpunkt: 201 · 201-205 °C
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: 10 %, · DMF: 10%, clear
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Major Application: peptide synthesis
InChI: InChI=1S/C11H15ClN5O.BF4/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1
InChIKey: LWGUJGKYJYAQDC-UHFFFAOYSA-N
SMILES: [B+3]([F-])([F-])([F-])[F-].C(=[N+]1/N=N(=O)C2=CC(Cl)=CC=C/12)(\N(C)C)/N(C)C
CAS Datenbank: 330641 · 330641-16-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H228 (33.3%): Flammable solid [Danger Flammable solids]；H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P240, P241, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Sol. 1 (33.3%)；Acute Tox. 4 (33.3%)；Skin Corr. 1C (33.3%)；Skin Irrit. 2 (33.3%)；Skin Sens. 1A (33.3%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2 (33.3%)；STOT SE 3 (33.3%)

Sicherheitsdaten

F: 10
wgk: 3
ridadr: 1759
hs_code: 29339900
risk_code: 20/21/22-36/37/38
hazard_code: Xi,F,Xn
safety_code: 26-36-60-37
hazard_class: 8
packing_group: III
Speicherklasse: 4.1B - Flammable solid hazardous materials
Hazard Classifications: Flam. Sol. 1Skin Sens. 1A

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenCoupling reagent for: Synthesis via plate-based multiple parallel centrifugation synthesizer Solid-phase synthesis of cyclic gramicidin analogsComparison of automatic multiple peptide synthesizersSolid-phase peptide coupling with lack of racemization