基本情報
- CAS
1941-27-1- 標準SMILES
CCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])[O-]- InChIKey
QHOKENWFMZXSEU-UHFFFAOYSA-N- 分子式
- C16.H36.N.N.O3
- 平均分子量
- 304.47 g/mol
- 単同位体質量
- 304.27259301
名称と識別子
- 優先名称
- Tetrabutylammonium nitrate
- IUPAC
- tetrabutylazanium nitrate
- 現地名
- テトラブチルアミニウム·硝酸塩
- 英語名
- Tetrabutylammonium nitrate
- 分子式
- C16H36N2O3
- 分子量
- 304.48
名称と別名
Tetrabutylammonium nitrate1941-27-1DTXSID80620761-Butanaminium, N,N,N-tributyl-, nitrate (1:1)RefChem:896771DTXCID7036080217-726-0Tetra-N-butylammonium nitrate1-Butanaminium, N,N,N-tributyl-, nitratetetrabutylazanium;nitratetetrabutylazanium nitratetetrabutyl-ammonium nitrate
名称をさらに表示
テトラブチルアミニウム·硝酸塩硝酸テトラ-N-ブチルアンモニウムテトラブチルアンモニウムニトラート硝酸テトラブチルアンモニウム硝酸テトラ‐N‐ブチルアンモニウムTBANO3SKL1623N4,4,4,4NO3Tetrabutylammonium netrabutylazanium,nitratetetrabutyl-ammoniunitrateTetrabutylammonium nitrate,98%
MFCD00043202EINECS 217-726-0AMMONIUM, TETRABUTYL-, NITRATENSC 221165N-N-N-Tributyl-1-butanaminium nitrateC16H36N2O3tetrabutylazanium,nitratetetrabutylammonium;nitrate
データベース識別子
- CAS
1941-27-1- PubChem CID
- 16027
- DTXSID
DTXSID8062076- ChEMBL
CHEMBL1078150- EC Number
- 217-726-0
物性
構造計算による物性
- 極性表面積
- 62.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 12
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 135
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Quaternary Amines
Physical DescriptionWhite hygroscopic crystals with a weak odor; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 116 · 116-118 °C (lit.)
- 沸点
- 445.28 °C · 445.28°C (rough estimate)
- 比重(密度)
- 0.958 · 0.9580 (rough estimate)
- 屈折率
- 1.55 · 1.5500 (estimate)
- 溶解性
- 0.1 g/mL · アセトニトリル：0.1 g/mL 無色透明
- 外見
- 微結晶性粉末
- 色
- 白い
- 水溶解度
- 2 g/100 · <2 g/100 mL
- BRN
- 3921016 · 3921016
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。吸湿性 - 湿気から保護します。
- InChI
- InChI=1S/C16H36N.NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h5-16H2,1-4H3;/q+1;-1
- InChIKey
- QHOKENWFMZXSEU-UHFFFAOYSA-N
- SMILES
- [N+](CCCC)(CCCC)(CCCC)CCCC.N([O-])(=O)=O
- CAS データベース
- 1941 · 1941-27-1(CAS DataBase Reference)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H272 (95.8%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids]
P210, P220, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazards SummaryIntravenous LD50 (mouse) = 10 mg/kg; [RTECS] An oxidizer that may cause fire on contact with combustible materials; An irritant; [Alfa Aesar MSDS] See NITRATES and NITRITES.
Hazard Classes and CategoriesOx. Sol. 2 (95.8%)
安全と保護具
Protective Action Criteria (PAC)
0.033 [mg/m3]
0.36 [mg/m3]
2.2 [mg/m3]
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BS5475000
- ridadr
- UN 1479 5.1/PG 2
- hs_code
- 29239000
- risk_code
- 8-36/37/38-9
- 化審法
- (2)-186
- hazard_code
- O,Xi
- safety_code
- 17-26-37/39
化学と産業
薬理情報
MeSH Pharmacological Classification
Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.
用途と製造
General Manufacturing Information1-Butanaminium, N,N,N-tributyl-, nitrate (1:1): ACTIVE
応用分野
使用Tetra-n-butylammonium nitrate is used in coatings, printing ink, rubber, glass, leather and cosmetics. It serves as a supporting electrolyte in liquid ammonia. It is also used in the preparation of nitrates from triflates. It is employed in the inversion of configuration of alcohols through tosylates. It is also a source of NO3- used in nucleophilic substitution reactions. Further, it is used in the conversion of halides into ketones. In addition to this, it is used as a source of nitronium ions for the nitration of olefins, amides, ribonucleosides, glycols and aromatic compounds.
調製方法
製造方法Tetrabutylammonium nitrate (TBAN) is prepared from tetrabutylammonium bromide by passing through Amberlite anionic exchange resin with potassium nitrate. The filtrate is evaporated to dryness and recrystallized from benzene to give pure TBAN as a white crystalline solid.
純化方法Crystallise it from *benzene (7mL/g), EtOH or EtOAc (m 121-122o); dry it in a vacuum over P2O5 at 60o for 2 days. [Beilstein 4 IV 558.]
上流・下流製品情報
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