Tert-Butyl nitrite (HCID 10906)

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

XLogP: 1
極性表面積: 38.7 Å²
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
InChIKey: IOGXOCVLYRDXLW-UHFFFAOYSA-N
SMILES: CC(C)(C)ON=O
LogP: 2.24 at · 2.24 at 20℃
CAS データベース: 540 · 540-80-7(CAS DataBase Reference)
NISTの化学物質情報: 3 · (CH3)3CONO(540-80-7)

化学的性質

化学的特性clear yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 2 件

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 · 1 件

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 · 4 件

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

安全データ

F: 8
wgk: 1
rtecs: RA0802000
ridadr: UN 2351 3/PG 2
hs_code: 29209085
risk_code: 11-20/22
消防法: 危-4-1-II
hazard_code: F,Xn
safety_code: 16-24-46
hazard_class: 3
packing_group: II
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

UsesUsed as a jet propellant; [Merck Index]

応用分野 · 3 件

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 · 1 件

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.]

上流・下流製品情報

上流原料

硝酸銀 2-クロロ-2-メチルプロパン四酸化二窒素一酸化窒素 (tert-ブトキシメチル)ベンゼン tert-ブトキシ tert-Butyl nitrate 2-メチル-2-ニトロプロパン tert-ブタノール t-ブチルヒドロペルオキシド 3,3-ジメチルブタン-1-オン 2-ブロモ-2-メチルプロパン

下流製品

キノリン-8-ボロン酸 2-Bromo-5-hydroxypyridine radical ion(1+)2-Chloro-5-cyano-3-methylpyridine ゴセレリン 2-クロロ-5-ヨード-3-メチルピリジン 4,7-Dihydro-4-oxo-3H-pyrrolo[2,3-d][1,2,3]triazine-5-carboxamide 2-ブロモ-5-チアゾールカルボキシアルデヒド臭化物 2,6-ジブロモアントラキノン 3,5-ジヨード安息香酸 4-クロロ-2-ニトロフェノール tert-butyl 2-bromo-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate L-γGlu-S-ニトロソ-L-Cys-Gly-OH

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海炎泽化工有限公司15345144255 19975051755 · [email protected]

亜硝酸tert-ブチル

基本情報