重碳酸钠-13C | 87081-58-1

• 物质功能分类: 分析化学 - 分析试剂
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: 重碳酸钠-13C
• 中文别名: 二碳酸钠-13C
• 英文名称: sodium hydrogen carbonate
• 英文别名: sodium hydrogen carbonate-¹³C；sodium bicarbonate-¹³C；NaHCO3；sodium hydrogen [13C]carbonate；(13)C enriched sodium bicarbonate；sodium (13)C-hydrogencarbonate；sodium (13)C-bicarbonate；Sodium hydrogencarbonate-13C；sodium;hydroxyformate
• CAS: 87081-58-1
• 化学式: CHO₃*Na
• 分子量: 84.9959
• InChiKey: UIIMBOGNXHQVGW-YTBWXGASSA-M

物化性质

• 熔点：
  >300 °C(lit.)
• 溶解度：
  可溶于酸性水溶液（轻微）、水（轻微）
• 稳定性/保质期：

  常温常压下稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  -4.11
• 重原子数：
  5
• 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：
  60.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• WGK Germany：
  3
• 储存条件：
  请将贮藏器密封保存，并存放在阴凉干燥处。同时确保工作环境具有良好的通风或排气设施。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Sodium bicarbonate-13C
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 87081-58-1

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SECTION 2: Hazards identification
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Synonyms : 13C Labeled sodium bicarbonate
Formula : 13CHNaO3
Molecular Weight : 85,00 g/mol
CAS-No. : 87081-58-1
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Sodium oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Store under inert gas. hygroscopic
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing 300 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

碳酸氢盐-¹³C（钠）是带有¹³C标记的碳酸氢盐钠。

反应信息

• 作为反应物：
  描述：

  重碳酸钠-13C 在 gold coated surface functionalized carbon nanoparticle 作用下， 以 水 为溶剂， 生成 甲酸-13C
  参考文献：
  名称：

  Carbon Nanoparticles as Visible-Light Photocatalysts for Efficient CO₂ Conversion and Beyond

  摘要：

  Increasing atmospheric CO2 levels have generated much concern, driving the ongoing carbon sequestration effort. A compelling CO2 sequestration option is its photocatalytic conversion to hydrocarbons, for which the use of solar irradiation represents an ultimate solution. Here we report a new strategy of using surface-functionalized small carbon nanoparticles to harvest visible photons for subsequent charge separation on the particle surface in order to drive the efficient photocatalytic process. The aqueous solubility of the catalysts enables photoreduction under more desirable homogeneous reaction conditions. Beyond CO2 conversion, the nanoscale carbon-based photocatalysts are also useful for the photogeneration of H-2 from water under similar conditions.

  DOI：

  10.1021/ja200804h
• 作为产物：
  描述：

  在 三乙基硼氢化钠 作用下， 以 重水 为溶剂， 生成 重碳酸钠-13C
  参考文献：
  名称：

  捕集的CO2还原歧化作用衍生的末端铁卡宾络合物

  摘要：

  阻碍的四异氰化物二价阴离子Na 2 [Fe（CNAr ）4 ]与两个CO 2分子反应，导致还原歧化为CO和碳酸盐（[CO 3 ] 2-）。当反应在甲硅烷基三氟甲磺酸酯存在下进行时，还原性歧化被单-CO 2加合物的甲硅烷基化酯化所阻止。由于C（O）OSiR 3的直接连接，导致具有芳基氨基甲酸酯取代基的四配位末端铁卡宾的形成基团形成异氰酸酯氮原子。这些铁碳多重键合物种的晶体学，光谱学和计算分析表明，其电子结构性质表明构象锁定的铁碳炔单元。

  DOI：

  10.1002/anie.201705877
• 作为试剂：
  描述：

  葡萄糖 在 重碳酸钠-13C 作用下， 生成 乳酸
  参考文献：
  名称：

  Franke; Buchta in W.Ruhland, Handbuch der Pflanzenphysiologie, Bd.12 Tl.1S.894

  摘要：

  DOI：

文献信息

• Manganese-Catalyzed Epoxidations of Alkenes in Bicarbonate Solutions
  作者：Benjamin S. Lane、Matthew Vogt、Victoria J. DeRose、Kevin Burgess

  DOI：10.1021/ja025956j

  日期：2002.10.1

  screening, for the epoxidation of alkenes. It uses hydrogen peroxide as the terminal oxidant, is promoted by catalytic amounts (1.0-0.1 mol %) of manganese(2+) salts, and must be performed using at least catalytic amounts of bicarbonate buffer. Peroxymonocarbonate, HCO(4)(-), forms in the reaction, but without manganese, minimal epoxidation activity is observed in the solvents used for this research

  本文描述了一种通过平行筛选发现和改进的烯烃环氧化方法。它使用过氧化氢作为末端氧化剂，由催化量 (1.0-0.1 mol%) 的锰 (2+) 盐促进，并且必须至少使用催化量的碳酸氢盐缓冲液进行。过氧化单碳酸酯 HCO(4)(-) 在反应中形成，但没有锰，在用于本研究的溶剂中观察到最小的环氧化活性，即 DMF 和 (t)BuOH。在类似条件下筛选了 30 多种 d-block 和 f-block 过渡金属盐的环氧化活性，但发现的最佳催化剂是 MnSO(4)。EPR 研究表明，Mn(2+) 最初在催化反应中被消耗，但在过程结束时可能会在过氧化氢被消耗时再生。在这些条件下，使用 10 当量的过氧化氢将各种芳基取代的、环状和三烷基取代的烯烃环氧化，但单烷基烯烃则不然。为了改善底物范围，并提高过氧化氢消耗的效率，筛选了 68 种不同的化合物，以寻找相对于过氧化氢的竞争性歧化反应而言可提高环氧化反应速率的添加剂。成功的添加剂是
• Mild and efficient capture and functionalisation of CO2 using silver(i) oxide and application to 13C-labelled dialkyl carbonates
  作者：Gemma A. Tunbridge、Riccardo Baruchello、Lorenzo Caggiano

  DOI：10.1039/c3ra23281f

  日期：——

  A high yielding three-component reaction between β-iodo ethylamine derivatives, MeOH and gaseous CO2 at ambient temperatures and pressures is reported using silver(I) oxide. Unfunctionalised alkyl iodides were also found to be effective in this transformation and their optimisation is also described. To highlight the ease and control with which gaseous CO2 can be captured and functionalised under mild conditions, the reaction was performed using 13C-enriched CO2 to afford specifically 13C-carbonyl-labelled dialkyl carbonates with exquisite control of the isotopic purity in good yields and without the need for specialised equipment.

  报道了一种高产率的三组分反应，涉及β-碘乙胺衍生物、甲醇和在常温常压下的气态二氧化碳，使用氧化银（I）作为催化剂。未官能化的烷基碘化物也被发现在此转化中有效，并且也描述了它们的优化。为了突出在温和条件下捕获和官能化气态二氧化碳的简便性和控制性，该反应采用13C标记的二氧化碳进行，从而在无需特殊设备的情况下，以良好产率和精细控制的同位素纯度得到特异的13C-羰基标记的二烷基碳酸酯。
• Kinetics and Mechanism of Peroxymonocarbonate Formation
  作者：Ekaterina V. Bakhmutova-Albert、Huirong Yao、Daniel E. Denevan、David E. Richardson

  DOI：10.1021/ic1007389

  日期：2010.12.20

  mechanism of peroxymonocarbonate (HCO4−) formation in the reaction of hydrogen peroxide with bicarbonate have been investigated for the pH 6−9 range. A double pH jump method was used in which 13C-labeled bicarbonate solutions are first acidified to produce 13CO2 and then brought to higher pH values by addition of base in the presence of hydrogen peroxide. The time evolution of the 13C NMR spectrum was used

  动力学和过一碳酸根的机构（HCO 4 - ）在过氧化氢用碳酸氢盐反应形成已被研究用于pH值6-9范围内。使用双pH跳跃法，其中首先将13 C标记的碳酸氢盐溶液酸化以生成13 CO 2，然后在过氧化氢的存在下通过添加碱使其达到更高的pH值。使用13 C NMR谱图的时间演变来确定第二次pH跃迁后碳酸氢根和过氧一碳酸根的竞争性形成以及随后的平衡。动力学模拟与过氧化氢与碳酸氢盐反应的机理是一致的，在该机理中，CO最初形成。2通过碳酸氢盐的脱水之后是CO的反应2用H 2 ö 2（perhydration）及其共轭碱HOO - （碱催化perhydration）。由碳酸氢根形成的过氧一碳酸根的形成速率随着pH值的降低而增加，这是因为作为中间产物的CO 2的利用率提高了。为了形成HCO的选择性4 -相对于水合产物HCO 3 -随pH为HOO的结果增加-通路和整体慢平衡速率，并且该pH依赖性允许速率常数的估计CO的反应2用H
• A nanoporous nickel catalyst for selective hydrogenation of carbonates into formic acid in water
  作者：Tian Wang、Dezhang Ren、Zhibao Huo、Zhiyuan Song、Fangming Jin、Mingwei Chen、Luyang Chen

  DOI：10.1039/c6gc02866g

  日期：——

  An efficient unsupported nanoporous nickel (NiNPore) material for the hydrogenation of carbonates to formic acid (FA) in water was firstly investigated. NiNPore represented an environmentally benign catalyst and exhibited remarkable...

  首先研究了一种有效的无载体纳米多孔镍（NiNPore）材料，用于在水中将碳酸盐氢化为甲酸（FA）。NiNPore代表了一种对环境无害的催化剂，并表现出卓越的...
• Structural and mechanistic information on the reaction of bicarbonate with Cu(II) and Zn(II) complexes of tris(2-aminoethyl)amine. Identification of intermediate and product species
  作者：Zong-Wan Mao、Günter Liehr、Rudi van Eldik

  DOI：10.1039/b100160o

  日期：——

  hydroxo complexes were isolated in the reaction of [M(tren)(H2O)](ClO4)2 (M = Cu(II), Zn(II) and tren = tris(2-aminoethyl)amine) with NaHCO3 at pH ca. 6.5, 8.5 and 10.0, respectively, and physically characterized. The structures of two trinuclear carbonato complexes, [Cu(tren)]3(μ3-CO3)}(ClO4)4·H2O and [Zn(tren)]3(μ3-CO3)}(ClO4)4·H2O were determined by X-ray analysis. UV-Vis spectra of [Cu(tren)(H2O)](ClO4)2

  在[M（tren）（H 2 O）]（ClO 4）2（M = Cu（II），Zn（II）和tren = 三（2-氨基乙基）胺）的pH大约为NaHCO 3的溶液。分别为6.5、8.5和10.0，并具有物理特征。的结构的两个三核碳酸根络合物，[铜（TREN）] 3（μ 3 -CO 3）}（CLO 4）4 ·H 2 O和[锌（TREN）] 3（μ 3 -CO 3）} （ClO 4）4 ·H 2 O由X射线分析。 紫外可见 光谱在不存在和存在NaHCO 3的情况下，记录[Cu（tren）（H 2 O）]（ClO 4）2的变化与pH的关系，并揭示了pH在6.0至9.5范围内碳酸化过程和水解的证据。在9.5至12的pH范围内处理13 C NMRNaH 13 CO 3存在下[Zn（tren）（H 2 O）]（ClO 4）2随pH的测量结果表明，Zn（II）络合物的行为类似于Cu（II）络合物。溶液，并