O-(Benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate

HCID 2733207CAS 125700-67-6

Substructure search Find similar structures

Basic information

Standard SMILES: CN(C)C(On1nnc2ccccc21)=[N+](C)C.F[B-](F)(F)F
InChIKey: JKEKMBGUVUKMQB-UHFFFAOYSA-N
Molecular formula: C11H16BF4N5O
Average molar mass: 321.08 g/mol
Monoisotopic mass: 321.138403

Names & identifiers

Preferred name: O-(Benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate
IUPAC: [benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate

Names & synonyms

125700-67-6O-(Benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborateDTXSID50925234RefChem:855142DTXCID201354064603-087-9TBTU2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate2-(1h-benzo[d][1,2,3]triazol-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborateMFCD00077413C11H16BF4N5O2-(1h-benzotriazol-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate

Show more names

N,N,N',N'-Tetramethyl-O-(benzotriazol-1-yl)uronium tetrafluoroborateo-(benzotriazol-1-yl)-n,n,n',n'-tetra methyluronium tetrafluoroborateo-(1h-benzotriazol-1-yl)-n,n,n',n'-tetramethyluronium tetrafluoroborate[benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium;tetrafluoroborate1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, tetrafluoroborate(1-) (1:1)TBTU Reagento-benzotriazol-1-yl-n,n,n',n'-tetramethyluronium tetrafluoroborateRX5S2LD7C4

Database identifiers

CAS: 125700-67-6
PubChem CID: 2733207
DTXSID: DTXSID50925234
UNII: RX5S2LD7C4
EC Number: 423-040-4、603-087-9

Properties

Computed structural properties

Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 306

Experimental & physicochemical properties

Physical DescriptionWhite crystals; [Sigma-Aldrich]

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H228 (31.1%): Flammable solid [Danger Flammable solids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (65.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 177 reports by companies from 15 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.

Hazard information

Regulatory Information · 2 items

Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4773；Status: Active Update: 29-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24480；Status: Cease Manufacture Update: 11-12-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8263

Status: Active Update: 06-07-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/1092

Hazards Summary · 1 item

Occupational asthma confirmed in a laboratory technician exposed to peptide coupling reagents (TBTU and HBTU); [Malo] No information on reproductive or lactation effects; [REPROTOX] Moderate skin, eye, and respiratory irritant; [Sigma-Aldrich]

Hazard Classes and Categories · 2 items

Flam. Sol. 1 (87.5%)；Acute Tox. 4 (37.5%)；Skin Irrit. 2 (50%)；Skin Sens. 1 (18.8%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)

Flam. Sol. 1 (31.1%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (65.5%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)