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2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate(CAS No. 94790-37-1)

2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate C11H16N5O.PF6 (cas 94790-37-1) Molecular Structure

94790-37-1 Structure

Identification and Related Records

【Name】
2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate
【CAS Registry number】
94790-37-1
【Synonyms】
o-Benzotriazol-1-yl-N,N,N',N'-tetramethyluronium hexafluorophosphate
o-Benzotriazol-1-yl-tetramethyluronium hexafluorophosphate
HBTU
【EINECS(EC#)】
unlisted
【Molecular Formula】
C11H16N5O.PF6 (Products with the same molecular formula)
【Molecular Weight】
1113.28956
【Inchi】
InChI=1S/C58H84N2O19/c1-34-16-14-12-10-8-6-4-5-7-9-11-13-15-17-46(77-57-54(72)52(60)53(71)36(3)76-57)31-49-51(56(73)74)48(69)33-58(75,79-49)32-45(67)28-43(65)26-41(63)24-40(62)25-42(64)27-44(66)30-50(70)78-55(34)35(2)18-23-39(61)29-47(68)37-19-21-38(59)22-20-37/h4-17,19-22,34-36,39-41,43-46,48-49,51-55,57,61-63,65-67,69,71-72,75H,18,23-33,59-60H2,1-3H3,(H,73,74)/b5-4+,8-6+,9-7+,12-10-,13-11+,16-14-,17-15+
【InChIKey】
NVJUPMZQNWDHTL-KUACVAJCSA-N
【Canonical SMILES】
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O
【Isomers smiles】
CC1/C=C\C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC
(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C
(O4)C)O)N)O
【MOL File】
94790-37-1.mol

Chemical and Physical Properties

【Appearance】
White crystalline powder
【Density】
g/cm3
【Melting Point】
200℃
【Flash Point】
200°C
【Water】
1g/10 ml acetonitrile (clear solution)
【Solubilities】
1g/10 ml acetonitrile (clear solution)
【Stability】
Stable. Incompatible with oxidizing agents.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:1113.28956 [g/mol]
Molecular Formula:C58H84N2O19
XLogP3-AA:0.3
H-Bond Donor:13
H-Bond Acceptor:21
Rotatable Bond Count:10
Tautomer Count:42
Exact Mass:1112.566829
MonoIsotopic Mass:1112.566829
Topological Polar Surface Area:380
Heavy Atom Count:79
Formal Charge:0
Complexity:2110
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:19
Defined Bond Stereocenter Count:7
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【Hazard Note】
Irritant
【Transport】
HAZARD

Supplier Location

Top Suppliers

Diamond member Hangzhou Dayangchem Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-88938639
Diamond member Nanjing Chemlin Chemical Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-25-83697070
Diamond member AOPHARM
Country:ChinaChina
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Telephone:86-311-66600578
Diamond member Jinlan Pharm-Drugs Technology Co., Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-85829152
Diamond member Hangzhou J&H Chemical Co., Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-87396430
Hui Chem Company Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-60542966
Wuhan Haizheng Industry & Trade Development Co. Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-27-88660577
Shenzhen Simeiquan Biotechnology Co.Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-20-18102838259
Struchem Co Ltd
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Business Type:Manufacturer
Telephone:86-512-63009836
Capot Chemical Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-85586718

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