亜硝酸tert-ブチル
Tert-Butyl nitrite
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基本情報
- CAS
540-80-7- 標準SMILES
CC(C)(C)ON=O- InChIKey
IOGXOCVLYRDXLW-UHFFFAOYSA-N- 分子式
- C4H9NO2
- 平均分子量
- 103.12 g/mol
- 単同位体質量
- 103.06332853
名称と識別子
- 優先名称
- Tert-Butyl nitrite
- IUPAC
- tert-butyl nitrite
- 現地名
- 亜硝酸tert-ブチル
- 英語名
- tert-Butyl nitrite
- 分子式
- C4H9NO2
- 分子量
- 103.12
名称と別名
tert-Butyl nitrite540-80-71,1-Dimethylethyl nitriteNitrous acid, 1,1-dimethylethyl esterNitrous Acid tert-Butyl EsterCCRIS 2098alpha,alpha-Dimethylethyl nitriteNITROUS ACID, t-BUTYL ESTEREINECS 208-757-0(CH3)3CONOUNII-4780H7U8LUBRN 1209339
名称をさらに表示
亜硝酸tert-ブチルtert-ブチルニトリト亜硝酸1,1-ジメチルエチルtert-ブチルニトリットｔｅｒｔブチルニトリル亜硝酸 tert-ブチル亜硝酸ターシャリ-ブチル亜硝酸=tert-ﾌﾞﾁﾙtBuoNoT-BUTYL NITRITEt-BuNO2t-butyl esterTertiary butyl nitritetert-Butyl nitrite 90%2-methyl-2-nitritopropane2-Methyl-2-nitrosooxy-propaneert-buty nitritet-Buthyl nitrite
4780H7U8LU.alpha.,.alpha.-Dimethylethyl nitriteNitrous acid 1,1-dimethyl ethyl esterTERT-BUTYL NITRITE [MI]IOGXOCVLYRDXLW-UHFFFAOYSA-DTXSID102023164-01-00-01622 (Beilstein Handbook Reference)NITROUS ACID, TERT-BUTYL ESTER
データベース識別子
- CAS
540-80-7- PubChem CID
- 10906
- DTXSID
DTXSID10202316- UNII
- 4780H7U8LU
- EC Number
- 208-757-0
- Nikkaji
- J6.388F
物性
構造計算による物性補完中
- XLogP
- 1
- 極性表面積
- 38.7 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
- 1
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 64.6
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Nitrates and Nitrites
Physical DescriptionYellow liquid with an agreeable odor; [Merck Index] Sweet odor; [Alfa Aesar MSDS]
物理化学的性質
- 沸点
- 61 · 61-63 °C(lit.)
- 比重(密度)
- 0.867 g/mL · 0.867 g/mL at 25 °C(lit.)
- 蒸気圧
- 13.466 kPa · 13.466kPa at 25℃
- 屈折率
- 20 · n20/D 1.368(lit.)
- 闪点
- 10 °F · −10 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- アルコール: 非常に溶けやすい(lit.)
- 外見
- 液体
- 色
- クリアイエロー
- 水溶解度
- わずかに溶ける
- Merck
- 14 · 14,1583
- BRN
- 1209339 · 1209339
- Henry's Law Constant
- 7.9 · 7.9×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- InChI
- 1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
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
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Status: Active Update: 27-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30024
t-Butyl nitrite: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes cyanosis in inhalation lethal-concentration studies of mice; Causes methemoglobinemia in oral lethal-dose studies of mice; [RTECS] A mild skin and eye irritant; May induce methemoglobinemia; Harmful by ingestion and inhalation; [Alfa Aesar MSDS] See n-Butyl nitrite and Isobutyl nitrite.
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flammable liquids - Category 2
Flam. Liq. 2
毒性情報
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Toxicity DataLC50 (mouse) = 10,852 ppm/1hr
化学と産業
用途と製造
UsesUsed as a jet propellant; [Merck Index]
応用分野
用途有機合成中間体
使用tert-Butyl nitrite is employed as a reagent for diazotization and nitrosation of alcohols, thiols, amines and cycloalkanes. It plays an important role in photocatalyzed conversion of aryl and heteroarylamines to selenides. It finds application in the preparation of aryl azides from aryl amines. It is also useful for radical multifunctionalization reactions of aliphatic alkenes and source of nitric oxide.
一般的な説明tert-Butyl nitrite (TBN) is an efficient NO source. TBN participates in photocatalyzed conversion of aryl- and heteroarylamines to selenides. It also participates in radical multifunctionalization reactions of aliphatic alkenes.
調製方法
純化方法If it is free from OH bands (IR) then distil it through a 12inch helices packed column under reduced pressure, otherwise wash with aqueous 5% NaHCO3 (effervescence), then H2O, dry (Na2SO4) and fractionate it through a 10 theoretical plates column at ca 10mm pressure. [Allen J Chem Soc 1968 1954, Coe & Doumani J Am Chem Soc 70 1516 1948, UV: Ungnade & Smiley J Org Chem 21 993 1956, IR: Terte Bull Soc Chim Belg 60 240 1951, Beilstein 1 IV 1622.]
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