氘代盐酸 | 7698-05-7

• 物质功能分类: 化学试剂 - 氘代试剂
• 分子结构分类: 无机化合物 - 均质非金属化合物 - 卤代有机物
• 中文名称: 氘代盐酸
• 中文别名: 氯化氘；盐酸-d；盐酸-d1；氚化氯
• 英文名称: deuterium chloride
• 英文别名: DCl；deuterated hydrochloric acid；deuteron;chloride
• CAS: 7698-05-7
• 化学式: ClH
• 分子量: 37.453
• InChiKey: VEXZGXHMUGYJMC-DYCDLGHISA-N

物化性质

• 熔点：
  −114 °C(lit.)
• 沸点：
  −85 °C(lit.)
• 密度：
  1.2
• 蒸气密度：
  1.3 (vs air)
• 闪点：
  −40 °F
• 溶解度：
  溶于H2O
• 稳定性/保质期：
  <b><p></p></b>

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  1
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  1
• 氢受体数：
  0

ADMET

毒理性

• 副作用

Dermatotoxin - 皮肤烧伤。

Dermatotoxin - Skin burns.

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi
• 安全说明：
  S26,S45
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  28459000
• 危险品运输编号：
  UN 2924 3/PG 1
• 包装等级：
  II
• 储存条件：
  储存温度应控制在2~8℃之间，需保持干燥并密封保存。

SDS

Name:	Deuterium Chloride 20 wt.% Solution in D2O 100.0 Atom % D Material Safety Data Sheet
Synonym:	None
CAS:	7698-05-7

Section 1 - Chemical Product MSDS Name:Deuterium Chloride 20 wt.% Solution in D2O 100.0 Atom % D Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7698-05-7	Deuterium Chloride	20	231-715-8

Hazard Symbols: T C
Risk Phrases: 25 35

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Toxic if swallowed. Causes severe burns.Corrosive.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. May cause severe gastrointestinal tract irritation with nausea, vomiting and possible burns. May cause perforation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May cause systemic effects.
Inhalation:
May cause irritation of the respiratory tract with burning pain in the nose and throat, coughing, wheezing, shortness of breath and pulmonary edema. Causes chemical burns to the respiratory tract. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

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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.
Non-combustible, substance itself does not burn but may decompose upon heating to produce irritating, corrosive and/or toxic fumes.
Extinguishing Media:
Substance is noncombustible; use agent most appropriate to extinguish surrounding fire.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Wash hands before eating. Use only in a well-ventilated area. Do not breathe dust, vapor, mist, or gas.
Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Discard contaminated shoes.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
Corrosives area.

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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# 7698-05-7: CAS# 7789-20-0: 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: Liquid
Color: clear, colorless
Odor: chlorine-like
pH: <2.0
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 108 deg C @ 760.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Soluble.
Specific Gravity/Density: >1.000
Molecular Formula: Solution
Molecular Weight: 0

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, moisture, excess heat.
Incompatibilities with Other Materials:
Strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7698-05-7 unlisted.
CAS# 7789-20-0: ZC0230000 LD50/LC50:
Not available.
Not available.
Carcinogenicity:
Deuterium Chloride - Not listed by ACGIH, IARC, or NTP.
Deuterium Oxide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: HYDROCHLORIC ACID
Hazard Class: 8
UN Number: 1789
Packing Group: II
IMO
Shipping Name: HYDROCHLORIC ACID
Hazard Class: 8
UN Number: 1789
Packing Group: II
RID/ADR
Shipping Name: HYDROCHLORIC ACID
Hazard Class: 8
UN Number: 1789
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T C
Risk Phrases:
R 25 Toxic if swallowed.
R 35 Causes severe burns.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 7698-05-7: No information available.
CAS# 7789-20-0: No information available.
Canada
CAS# 7789-20-0 is listed on Canada's DSL List.
CAS# 7698-05-7 is not listed on Canada's Ingredient Disclosure List.
CAS# 7789-20-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7698-05-7 is not listed on the TSCA inventory.
It is for research and development use only.
CAS# 7789-20-0 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

氘代盐酸简介

氘代盐酸是一种氘代试剂，常用作核磁共振分析中调节样品溶液的pH值以及制备氘标记化合物。

用途

氘代盐酸具有特殊的化学和物理性质，在有机合成化学及有机化学机理研究中发挥重要作用。在有机合成过程中，常将其作为氘代酸性试剂引入目标有机分子结构中的氘原子；同时，它也是核磁共振测试中的常用氘代试剂。值得注意的是，在化学反应中该物质通常以水溶液的形式参与。

制备 步骤一

首先向反应装置通入氩气，然后在反应瓶中加入三氯化磷，接着滴加重水生成氘代盐酸溶液。当反应瓶中的氘代盐酸溶液饱和后，多余的氘代盐酸气体溢出并进入一级重水吸收瓶。

步骤二

一级重水吸收瓶内的氘代盐酸达到饱和后，剩余的气体继续溢入二级重水吸收瓶；随后，二级重水吸收瓶内的气体进一步移至三级重水吸收瓶中。

步骤三

在三氯化磷反应完成后，在室温条件下向反应瓶中加入氯化铁。

步骤四

最后，向反应瓶通入氘气以还原含有的铁离子成纯铁单质。这种方法有效地去除了反应瓶中的磷，并提高了氘代盐酸的产率。

反应信息

• 作为反应物：
  描述：

  氘代盐酸 在 electron 作用下， 以 gas 为溶剂， 生成 deuterium chloride dication
  参考文献：
  名称：

  An infrared spectrum of the molecular dication (doubly positively charged molecule), D35Cl2+

  摘要：

  We have observed an infrared spectrum within the X 3Σ− state of DCl2+ using a fast-ion-beam/laser-beam spectrometer. A preliminary analysis shows good agreement with the rotational constants and tunneling lifetimes calculated by Bennett and McNab for the ν=1–2 vibrational band, although the calculated band origin appear to be in error by 21.1 cm−1.

  DOI：

  10.1063/1.475552
• 作为产物：
  描述：

  氢气 在 氯 作用下， 生成 氘代盐酸
  参考文献：
  名称：

  氢原子和氘原子与Cl 2和Br 2的反应

  摘要：

  已经使用放电流共振吸收法来确定基态H和D原子在室温下与Cl 2和Br 2反应的速率常数。伪一级速率常数/厘米3分子-1小号-1，2 σ，得到作为试剂浓度的函数，并且得到在295K下的结果如下：H +氯2 [图形省略]盐酸+氯，k 1 = 2.13（±0.78）×10 –11 ; D + Cl 2 [省略图示] DCl + Cl，k 2 = 1.40（±0.44）×10 –11；氢+溴2[图省略] HBr + Br，k 3 = 8.2（±3.8）×10 –11；D + Br 2 [省略图示] DBr + Br，k 4 = 5.6±（0.9）×10 –11；同位素比k 1 / k 2 = 1.5和k 3 / k 4 = 1.5，在这些反应的预期范围内。

  DOI：

  10.1039/f29817700531
• 作为试剂：
  描述：

  对甲苯基溴化镁 、 perixanthenoxanthene 在 1,3-bis[(S)-1-naphthalen-1-yl-propyl]-3H-imidazol-1-ium chloride 、 (2,2'-bipyridine)nickel(II) dibromide 、 magnesium bromide 、 氘代盐酸 作用下， 以 四氢呋喃 、 甲基叔丁基醚 、 重水 为溶剂， 以89%的产率得到
  参考文献：
  名称：

  镍催化化学选择性碳镁化用于肌体选择性开环双功能化

  摘要：

  通过一种不寻常的镍催化碳镁化作用，公开了一种手性催化系统，该系统可以促进同一分子中两个不同的未活化芳香族 C-O 键的裂解，同时进行化学和对映控制。该反应能够建立一种新型催化逆向选择性开环双官能化过程。综合阐述表明了该方法的应用潜力。

  DOI：

  10.1002/anie.202401756

文献信息

• Visible Light Induced Brønsted Acid Assisted Pd‐Catalyzed Alkyl Heck Reaction of Diazo Compounds and <i>N</i> ‐Tosylhydrazones
  作者：Ziyan Zhang、Nikita Kvasovs、Anastasiia Dubrovina、Vladimir Gevorgyan

  DOI：10.1002/anie.202110924

  日期：2022.1.3

  mild visible light-induced palladium-catalyzed alkyl Heck reaction of diazo compounds and N-tosylhydrazones is reported. This method features Brønsted acid assisted generation of hybrid palladium C(sp3)-centered radical intermediate and broad reaction scope, highlighting the diverse applicability and the potential utility of this protocol in late-stage functionalization.

  报道了重氮化合物和N-甲苯磺酰腙的温和可见光诱导的钯催化烷基 Heck 反应。该方法具有布朗斯台德酸辅助生成杂化钯C(sp 3 )中心自由基中间体和广泛的反应范围，突出了该方案在后期功能化中的多样化适用性和潜在效用。
• Reactivity of Auranofin with Selenols and Thiols – Implications for the Anticancer Activity of Gold(I) Compounds
  作者：Francesca Di Sarra、Barbara Fresch、Riccardo Bini、Giacomo Saielli、Alessandro Bagno

  DOI：10.1002/ejic.201300058

  日期：2013.5.14

  electrophilic molecules, including the AuI complex auranofin [2,3,4,6-tetra-O-acetyl-1-thio-β-D-glucopyranosato-S-(triethylphosphane)gold]. The reactions between auranofin and models of thiol and selenol nucleophiles present in TrxR (PhSH and PhSeH) have been investigated in chloroform and methanol by means of 1H, 31P, and 77Se NMR spectroscopy. In chloroform, auranofin undergoes ligand substitution of the te

  硫氧还蛋白还原酶 (TrxR) 作为癌症治疗的潜在靶点引起了人们的极大兴趣。催化位点中硒原子的存在使其对亲电分子的抑制敏感，包括 AuI 复合物金诺芬 [2,3,4,6-四-O-乙酰-1-硫代-β-D-吡喃葡萄糖-S -(三乙基膦)金]。已通过 1H、31P 和 77Se NMR 光谱在氯仿和甲醇中研究了金诺芬与 TrxR（PhSH 和 PhSeH）中存在的硫醇和硒醇亲核试剂模型之间的反应。在氯仿中，金诺芬的四乙酰硫代葡萄糖部分被 PhS 或 PhSe 基团取代。该反应在两种情况下都是可逆的，但其特点是平衡常数大不相同（S 约为 1，Se 至少为 103）。在极性溶剂中，如甲醇，反应更复杂，磷烷部分也进行配体交换。通过对 Et3PAuCl 的研究，已经阐明了一些特征。所涉及的基本过程已通过 DFT 计算进行了表征。
• SF and SC Activation of SF₆and SF₅Derivatives at Rhodium: Conversion of SF₆into H₂S
  作者：Lada Zámostná、Thomas Braun、Beatrice Braun

  DOI：10.1002/anie.201308254

  日期：2014.3.3

  SF6 and SF5 organyls by SF and SC bond‐activation reactions at [Rh(μ‐H)(dippp)}2] under mild conditions is reported. Fluorido and thiolato species were identified as products or intermediates, and were characterized by X‐ray diffraction analysis and multinuclear NMR spectroscopy. An unprecedented cyclic process for the conversion of the potent greenhouse gas SF6 into H2S was developed.

  SF的降解6和SF 5个有机基被S  F和S  C键活化反应在[的Rh（μ-H）（dippp）} 2 ]在温和条件下被报告。氟代和硫氰酸根物质被鉴定为产物或中间体，并通过X射线衍射分析和多核NMR光谱进行了表征。开发了一种前所未有的将强效温室气体SF 6转化为H 2 S的循环过程。
• On the nature and reactivity of Cp2TiCH3
  作者：E. Klei、J.H. Teuben

  DOI：10.1016/s0022-328x(00)83701-8

  日期：1980.4

  Cp2-Ti(CH3)2 and Cp2TiCS2. Thermal decomposition studies on deuteriated analogues confirm the TiCH3 structure. The rate determining step in the decomposition process is the abstraction of a Cp proton by the methyl group. Under nitrogen the decomposition reaction yields NH3 and N2H4 in amounts of up to 0.28 moles N/Ti. Some catalytic applications of Cp2TiCH3 for hydrogenation and isomerisation of olefins and acetylenes

  Cp 2 TiCl与1 eq。的反应 在-78°C下，在醚中混合CH 3 Li会生成绿色的，热不稳定的三价Ti化合物Cp 2 TiCH 3。对这种化合物的醚溶液进行的EPR研究表明，它以加合物Cp 2 TiCH 3 ·OEt 2 ·通过与DCl反应形成Cp 2 TiCl 2和CH 3 D的形式存在于溶液中。反应用2,6- xylylisocyanide通向胩入TiCH插入3键，同时与CS反应2个收率歧化产品的Cp 2 -Ti（CH 3）2和Cp 2 TiCS 2。在氘化类似物热分解研究证实TiCH 3结构。分解过程中的速率确定步骤是甲基提取Cp质子。在氮气下，分解反应产生的NH 3和N 2 H 4的量高达0.28摩尔N / Ti。简要提到了Cp 2 TiCH 3用于烯烃和乙炔的氢化和异构化的一些催化应用。
• Reaction of titanocene alkyls with pyridines; a novel type of cyclometallation reaction
  作者：E. Klei、J.H. Teuben

  DOI：10.1016/s0022-328x(00)85956-2

  日期：1981.6

  Reaction of Cp2TiR (R  alkyl) with 2-substituted-pyridines and with quinolines leads to α-metallation of these ligands with formation of triangular titanocylcles containing TiIII. Proof of the metallation at the α-position comes from reactions of the complexes formed with I2 and D2O/DCI which yield the corresponding iodo- and deutero-pyridine and -quinoline derivatives. Reaction of Cp2TiR with the

  Cp 2 TiR（R烷基）与2-取代的吡啶和喹啉的反应导致这些配体的α-金属化，形成含有Ti III的三角形钛环。在α位置金属化的证据来自与I 2和D 2 O / DCI形成的络合物的反应，生成相应的碘和氘代吡啶和-喹啉衍生物。Cp 2 TiR与结构相关配体苯并苯胺的反应导致钛茂并排配位的苯并苯胺络合物。描述了该抗磁性配合物与I 2，CO 2和H 2的反应。