2,3,4,6,7,8,9,10-八氢-1-(苯甲基)-嘧啶并[1,2-Alpha]氮杂卓氯化物 | 49663-94-7

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,3,4,6,7,8,9,10-八氢-1-(苯甲基)-嘧啶并[1,2-Alpha]氮杂卓氯化物
• 中文别名: 2,3,4,6,7,8,9,10-八氢-1-(苯甲基)-嘧啶并[1,2-α]氮杂卓氯化物；硫化促进剂DBU-B；8-苄基-1,8-二氮杂双环[5.4.0]十一碳-7-烯氯化铵；1-苄基-2,3,4,6,7,8,9,10-八氢嘧啶并[1,2-A]氮杂环庚烯-1-鎓氯化物
• 英文名称: 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium chloride
• 英文别名: 1,8-diazobicyclo[5.4.0]undec-7-ene-8-benzylium；[Bn-DBU]Cl；1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride；1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;chloride
• CAS: 49663-94-7
• 化学式: C₁₆H₂₃N₂*Cl
• 分子量: 278.825
• InChiKey: CIIDVPBPKJUNNK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.12
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  6.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 储存条件：
  室温

SDS

Name:	8-Benzyl-1 8-Diazabicyclo-7-Undecenium Chloride Material Safety Data Sheet
Synonym:	2,3,4,5,6,7,8,9,10-Octahydro-1-(Phenylmethyl)-Pyrimido (1,2-a) Azepinium Chloride; DBU-B
CAS:	49663-94-7

Section 1 - Chemical Product MSDS Name:8-Benzyl-1 8-Diazabicyclo-7-Undecenium Chloride Material Safety Data Sheet
Synonym:2,3,4,5,6,7,8,9,10-Octahydro-1-(Phenylmethyl)-Pyrimido (1,2-a) Azepinium Chloride; DBU-B

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
49663-94-7	8-Benzyl-1,8-Diazabicyclo-7-Undecenium	ca. 100	256-419-6

Hazard Symbols: XI
Risk Phrases: 36/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes and skin.The toxicological properties of this material have not been fully investigated.Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 49663-94-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 178-180 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Freely Soluble.
Specific Gravity/Density:
Molecular Formula:
Molecular Weight:

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 49663-94-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
8-Benzyl-1,8-Diazabicyclo-7-Undecenium Chloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/38 Irritating to eyes and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 49663-94-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 49663-94-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 49663-94-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,3,4,6,7,8,9,10-八氢-1-(苯甲基)-嘧啶并[1,2-Alpha]氮杂卓氯化物 、 氟硼酸钠 以 乙腈 为溶剂， 反应 48.0h， 生成
  参考文献：
  名称：

  [Bn-DBU]+阳离子和各种阴离子组成的离子液体理化性质的实验和理论探讨

  摘要：

  摘要 实验方法与计算方法相结合是了解离子液体理化性质的有力工具。1,8-重氮双环[5.4.0]undec-7-ene-8-benzylium ([Bn-DBU]+) 阳离子是一种 N-取代的 DBU 阳离子，它与各种阴离子结合生成 [Bn-DBU] [Y1-8], (Y1-8 = CH3CO2-、PhSO2-、PhSO3-、HCO3-、HSO4-、CF3CO2-、BF4- 和 SCN-) 离子液体 (IL)。本研究首先合成了几种由[Bn-DBU]+阳离子和各种阴离子组成的非质子离子液体，并结合1HNMR和FTIR光谱以及热重分析（TGA）进行了实验表征。然后，在 M06–2X/6–311++G(d,p) 理论水平的密度泛函理论 (DFT) 用于计算分子静电势 (MESP)、相互作用能、结构参数、

  DOI：

  10.1016/j.molstruc.2019.127226
• 作为产物：
  描述：

  氯化苄 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 反应 0.02h， 以96%的产率得到2,3,4,6,7,8,9,10-八氢-1-(苯甲基)-嘧啶并[1,2-Alpha]氮杂卓氯化物
  参考文献：
  名称：

  基于双阳离子和单阳离子含氟 DBU 的离子液体的合成和表征：实验和量子化学方法

  摘要：

  在本研究中，基于对二甲苯基连接的双-1,8-重氮双环 [5.4.0] 十一碳-7-烯 ([pC 6 H 4 (CH 2 DBU) 2 ] 2+ ) 双阳离子及其相应的单阳离子离子液体 (MIL) 包含双（三氟甲磺酰基）酰亚胺 [NTf 2 ] -和三氟甲磺酸盐 [OTF] -阴离子被合成。该方法基于 DBU 盐的功能化反应，在微波辐射下使用简单的程序，然后进行阴离子交换。所得离子液体经1 H-NMR、13C-NMR 和 FT-IR 光谱。[pC 6 H 4 (CH 2 DBU) 2 ][NTf 2 ] 2的热分解，[pC 6 H 4 (CH 2 DBU) 2 ][OTF] 2，[C 6 H 5 -CH 2 DBU][ NTf 2 ] 和[C 6 H 5 -CH 2 DBU][OTF] IL 使用热重 (TGA) 分析和差示扫描量热法 (DSC) 在 25 至 800°C 的温度范围内测量。热行为证实

  DOI：

  10.1016/j.molstruc.2021.131123

文献信息

• PHOTOBASE GENERATOR
  申请人：SAN-APRO LTD.

  公开号：US20160009737A1

  公开（公告）日：2016-01-14

  There is provided a photobase generator and a photosensitive resin composition containing the photobase generator. The photobase generator includes an ammonium salt represented by general formula (1). In formula (1), R 1 to R 4 independently represent an alkyl group having 1 to 18 carbon atoms or Ar, wherein at least one of R 1 to R 4 represents Ar; Ar represents an aryl group having 6 to 14 carbon atoms (excluding carbon atoms contained in a substituent as mentioned below), wherein some of hydrogen atoms in the aryl group may be independently substituted by an alkyl group having 1 to 18 carbon atoms or the like; Y + represents an ammonio group represented by general formula (2) or (3); and E represents a hydrogen atom or a group represented by general formula (5).

  提供了一种光碱基发生剂和含有该光碱基发生剂的光敏树脂组合物。光碱基发生剂包括由通式（1）表示的铵盐。在通式（1）中，R1至R4分别代表具有1至18个碳原子的烷基基团或Ar，其中至少有一个R1至R4代表Ar；Ar代表具有6至14个碳原子的芳基团（不包括下文所述取代基中的碳原子），芳基团中的一些氢原子可以独立地被具有1至18个碳原子的烷基基团或类似物所取代；Y+表示由通式（2）或（3）表示的铵基团；E表示氢原子或由通式（5）表示的基团。
• Very efficient conversion of glucose to 5-hydroxymethylfurfural in DBU-based ionic liquids with benzenesulfonate anion
  作者：Lingqiao Wu、Jinliang Song、Binbin Zhang、Baowen Zhou、Huacong Zhou、Honglei Fan、Yingying Yang、Buxing Han

  DOI：10.1039/c4gc00311j

  日期：——

  the ILs were excellent solvents for the dehydration of glucose to form HMF using CrCl3 as the catalyst. The effects of various factors, such as kind of catalysts, catalyst amount, reaction time and reaction temperature, on the yields of HMF were studied systematically in the Et-DBUBS/CrCl3 catalytic system. The yield of HMF from glucose could reach 83.4% under the optimized reaction conditions, and

  将葡萄糖有效地转化为5-羟甲基糠醛（HMF）是一种重要的燃料和化学品平台分子，在绿色化学中是一个有前途的话题。在这项工作中，合成了几种新的基于DBU的（DBU = 1,8-二氮杂双环[5.4.0]十一碳-7-烯）离子液体（ILs）和苯磺酸根（BS）阴离子，并将其用作脱水的溶剂葡萄糖转化为HMF。发现所有的IL都是使用CrCl 3作为催化剂将葡萄糖脱水形成HMF的优良溶剂。在Et-DBUBS / CrCl 3体系中系统研究了催化剂种类，催化剂用量，反应时间和反应温度等因素对HMF收率的影响。催化系统。在最佳反应条件下，葡萄糖中HMF的收率可达83.4％，并在对照实验的基础上研究了高收率的原因。Et-DBUBS / CrCl 3系统可以重复使用至少五次，而不会显着降低效率。进一步的研究表明，该催化体系对于将果糖，菊粉和纤维二糖转化为HMF也是非常有效的。
• Experimental and DFT mechanistic insights into one-pot synthesis of 1<i>H</i>-pyrazolo[1,2-<i>b</i>]phthalazine-5,10-diones under catalysis of DBU-based ionic liquids
  作者：Sara Fallah-Ghasemi Gildeh、Morteza Mehrdad、Hossein Roohi、Khatereh Ghauri、Sahar Fallah-Ghasemi Gildeh、Kurosh Rad-Moghadam

  DOI：10.1039/d0nj03478a

  日期：——

  Benzylation of DBU followed by anion exchange of the resulting salt with trifluoroacetate gave nearly quantitatively the ionic liquid [Bn-DBU][TFA]. It is shown here to be an efficient catalyst for the synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-diones via the three-component reaction of phthalhydrazide, aromatic aldehydes, and active α-methylene nitriles. DFT calculations at the B3LYP/SVP level and the

  DBU的苯甲酰化，然后将所得盐与三氟乙酸根阴离子交换，几乎定量地得到了离子液体[Bn-DBU] [TFA]。在此显示出对于1合成的有效催化剂ħ -吡唑并[1,2- b ]酞嗪-5,10-二酮通过邻苯二甲酰肼，芳族醛和活性α-亚甲基腈的三组分反应。在B3LYP / SVP级别的DFT计算和实验结果与该反应的三步机理一致。基于DFT计算，催化效果很大程度上来自离子液体的固有离子性质，而不是其作为简单碱的作用。这些计算还预测了两种近能量活化的络合物的存在，它们的速率决定作用和能量取决于它们与离子液体中阴离子组分的相互作用，因为[Bn-DBU] [TFA]的催化活性高于[Bn-DBU] [OAc]。这种机理学方法为合成1 H的离子液体催化剂的合理设计开辟了新的和有希望的见解。-吡唑并[1,2 - b ]酞嗪-5,10-二酮。这里介绍的合成方法具有几个突出的优点。
• 광 염기 발생제
  申请人：SAN-APRO LIMITED 산아프로 가부시키가이샤(520060478236)

  公开号：KR20160048949A

  公开（公告）日：2016-05-04

  종래의 광 염기 발생제보다 광에 대한 감도가 높은 광 염기 발생제 및 당해 염기 발생제를 함유하는 감광성 수지 조성물을 제공한다. 본 발명은, 일반식 (1) 로 나타내는 염을 함유하는 것을 특징으로 하는 광 염기 발생제이다. 〔식 (1) 중, R ∼ R는 서로 독립적으로, 하기 일반식 (2) 로 나타내는 기, 탄소수 1 ∼ 18 의 알킬기 또는 Ar 이지만, 단, 적어도 1 개가, 일반식 (2) 로 나타내는 기이며, ； 식 (2) 중, (D) 는 적어도 한쪽이 붕소 원소와 결합하는 2 가의 기이며, Ar 은 상기 Ar 과 동일하고 ； Q는 1 가의 오늄 카티온이다.〕

  本发明提供了一种含有比传统光敏碱发生剂对光更敏感的光敏碱发生剂和该光敏碱发生剂的感光性树脂组合物。 本发明是一种光敏碱发生剂，其具有含有一般式（1）所表示的盐的特征。 在一般式（1）中，R至R独立于彼此，表示如一般式（2）所示的基，该基是1至18个碳原子的烷基或芳基，但至少有一个基是表示为一般式（2）的基；在式（2）中，（D）表示至少有一个与硼元素结合的两个基，Ar与上述Ar相同；Q表示一个氧铵阳离子。
• POLYFLUORO-1-ALKENE AND METHOD FOR PRODUCING THE SAME
  申请人：Sato Katsuyuki

  公开号：US20110077435A1

  公开（公告）日：2011-03-31

  A polyfluoro-1-alkene represented by the general formula: CF 3 (CF 2 ) n CH 2 (CF 2 ) m CH═CH 2 [I], wherein n is an integer of 0 to 5, and m is an integer of 1 to 7, is produced by reacting a polyfluoroalkyl iodide represented by the general formula: CF 3 (CF 2 ) n CH 2 (CF 2 ) m (CH 2 CH 2 )I [II], wherein n is an integer of 0 to 5, and m is an integer of 1 to 7, with an inorganic basic compound in the presence of a phase transfer catalyst. Alternatively, the polyfluoro-1-alkene is produced by reacting the polyfluoroalkyl iodide [II] with a nitrogen-containing organic basic compound, and is obtained product [I] as one fraction thereof. By the copolymerization of the polyfluoro-1-alkene with other fluorinated olefin monomers, a fluorine-containing copolymer having excellent light transmittance in the visible light range is formed.

  通式表示的多氟-1-烯烃：CF3(CF2)nCH2(CF2)mCH═CH2[I]，其中n为0至5的整数，m为1至7的整数，通过将通式表示的多氟烷基碘化物：CF3(CF2)nCH2(CF2)m(CH2CH2)I [II]，其中n为0至5的整数，m为1至7的整数，与无机碱性化合物在相转移催化剂的存在下反应而制得。另外，通过将多氟烷基碘化物[II]与含氮有机碱性化合物反应，得到产物[I]的一部分。通过将多氟-1-烯烃与其他氟代烯烃单体共聚合，形成具有在可见光范围内优异透光性的含氟共聚物。