O-(6-クロロベンゾトリアゾール-1-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロボラート

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

HCID 24898642

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 330641-16-2
標準SMILES: CN(C)C(On1nnc2ccc(Cl)cc21)=[N+](C)C.F[B-](F)(F)F
InChIKey: GBGVQFJZGHBZMC-UHFFFAOYSA-N
分子式: C11H15BClF4N5O
平均分子量: 355.53 g/mol
単同位体質量: 355.0994306

名称と識別子

優先名称: O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate
IUPAC: [(6-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
現地名: O-(6-クロロベンゾトリアゾール-1-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロボラート
英語名: O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate
分子式: C11H15BClF4N5O
分子量: 355.53

名称と別名

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

名称をさらに表示

O-(6-クロロベンゾトリアゾール-1-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロボラートO-(1H-6-クロロベンゾトリアゾール-1-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロほう酸塩O-(6-クロロベンゾトリアゾール-1-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロホウ酸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

データベース識別子

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

物性

構造計算による物性

極性表面積: 46.2 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 3
重原子数: 23
形式電荷: 0
複雑度: 337

物理化学的性質

融点: 201 · 201-205 °C
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: 10 %、クリア · DMF: 10%、クリア
外見: powder to crystal
色: White to Almost white
主な用途: ペプチド合成
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 データベース: 330641 · 330641-16-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

F: 10
wgk: 3
ridadr: 1759
PRTR法: 第一種指定化学物質
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
毒劇物取締法: 劇物
Hazard Classifications: Flam. Sol. 1Skin Sens. 1A
ストレージクラス: 4.1B - Flammable solid hazardous materials

化学と産業

応用分野 · 1 件

使用Coupling 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