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HBTU

HBTU Structure
CAS No.
94790-37-1
Chemical Name:
HBTU
Synonyms
1-[Bis(dimethylamino)methylene]-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide;O-benzotriazol-l-yl-tetramethyluroniumhexafluorophosphate;O-BENZOTRIAZOL-1-YL-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE;O-(BENZOTRIAZOL-1-YL)-N,N,N',N'-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE;2-(1H-BENZOTRIAZOLE-1-YL)-1,1,3,3-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE;O-(1H-BENZOTRIAZOL-1-YL)-N,N,N',N'-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE;HBTU;-1-yL;HBTU,99%;HBTU 25 G
CBNumber:
CB1138465
Molecular Formula:
C11H16F6N5OP
Molecular Weight:
379.25
MOL File:
94790-37-1.mol
MSDS File:
SDS
Modify Date:
2024/6/6 17:55:34

HBTU Properties

Melting point 200 °C (dec.)(lit.)
Flash point 200°C
storage temp. Store at +2°C to +8°C.
solubility acetonitrile: 0.1 g/mL, clear
form Powder
color White to Off-White
PH 4.1 (1.6g/l, H2O)
Decomposition 200 ºC
BRN 7328329
Stability Stable. Incompatible with oxidizing agents.
InChI InChI=1S/C11H16N5O.F6P/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
InChIKey UQYZFNUUOSSNKT-UHFFFAOYSA-N
SMILES [P+5]([F-])([F-])([F-])([F-])([F-])[F-].C(=[N+]1/N=N(=O)C2=CC=CC=C/12)(\N(C)C)/N(C)C
CAS DataBase Reference 94790-37-1(CAS DataBase Reference)
EPA Substance Registry System 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, hexafluorophosphate(1-) (1:1) (94790-37-1)

SAFETY

Risk and Safety Statements

Symbol(GHS) 
GHS07
Signal word  Warning
Hazard statements  H315-H317-H335
Precautionary statements  P261-P264-P271-P272-P280-P302+P352
Hazard Codes  Xi,Xn
Risk Statements  36/37/38-20/21/22-42/43
Safety Statements  26-36/37/39-36-22
WGK Germany  3
8-10-21
Hazard Note  Irritant
HS Code  29339980
Toxicity LD50 orally in Rabbit: > 2000 mg/kg
NFPA 704
1
2 0

HBTU price More Price(22)

Manufacturer Product number Product description CAS number Packaging Price Updated Buy
Sigma-Aldrich(India) 8.51006 HBTU 2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate Novabiochem? 94790-37-1 25G ₹4979.99 2022-06-14 Buy
Sigma-Aldrich(India) 8.51006 HBTU 2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate Novabiochem? 94790-37-1 100G ₹11940 2022-06-14 Buy
Sigma-Aldrich(India) 8.51006 HBTU 2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate Novabiochem? 94790-37-1 1KG ₹26610.01 2022-06-14 Buy
Sigma-Aldrich(India) 8.51006 HBTU 2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate Novabiochem? 94790-37-1 8510062500 ₹66710 2022-06-14 Buy
Sigma-Aldrich(India) 12804 HBTU ≥98.0% (T) 94790-37-1 1G ₹2381.5 2022-06-14 Buy
Product number Packaging Price Buy
8.51006 25G ₹4979.99 Buy
8.51006 100G ₹11940 Buy
8.51006 1KG ₹26610.01 Buy
8.51006 8510062500 ₹66710 Buy
12804 1G ₹2381.5 Buy

HBTU Chemical Properties,Uses,Production

Chemical Properties

white to light yellow powder

Uses

HBTU is a coupling reagent used in peptide synthesis. HBTU has been shown to effectively suppress racemization.

Purification Methods

Wash the salt with H2O (3x), CH2Cl2 (3x), dry and recrystallise it from MeCN. Dry it in a vacuum and store it cold in the dark [Dourtoglou et al. Tetrahedron Lett 1269 1978, NMR: Dourtoglou and Gross Synthesis 572 1984]. Benzoxazolinone (2 -hydroxybenzoxazole) [59 -49 -4] M 135.1, m 137 -139o, 142 -143o(corrected), b 121-213o/17mm, 335-337o/760mm. Benzoxazolinone is purified by recrystallisation from aqueous Me2CO followed by distillation at atmospheric pressure, then in a vacuum. The methyl mercury salt recrystallises from aqueous EtOH and has m 156-158o. [Bywater et al. J Am Chem Soc 67 905 1945, Beilstein 27 III/IV 2677.]

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