2-甲基-2-丙硫醇钠盐 | 29364-29-2

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 中文名称: 2-甲基-2-丙硫醇钠盐
• 中文别名: 2-甲基-2-丙硫醇钠
• 英文名称: sodium tert-butyl thiolate
• 英文别名: sodium 2-methyl-2-propanethiolate；sodium 2-methylpropane-2-thiolate；sodium tert-butyl sulfide；sodium 2-methylpropan-2-thiolate；sodium thio tert-butoxide；(tert-butylsulfanyl) sodium；t-BuSNa；sodium;2-methylpropane-2-thiolate
• CAS: 29364-29-2
• 化学式: C₄H₉NaS
• 分子量: 112.171
• InChiKey: TUZFIWBNGKNFPW-UHFFFAOYSA-M

物化性质

• 熔点：
  0°C
• 沸点：
  0°C
• 闪点：
  0°C
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  -1.66
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S27,S28,S36/37/39,S45
• 危险类别码：
  R34
• 危险品运输编号：
  UN 3263 8/PG 3
• 海关编码：
  2930909090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H314
• 储存条件：
  保持贮藏器密封，并将其放入一个紧密封装的容器中。应将它存放在阴凉、干燥的地方。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Sodium 2-methyl-2-propanethiolate
CAS-No. : 29364-29-2
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin corrosion (Category 1B)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Causes burns.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H314 Causes severe skin burns and eye damage.
Precautionary statement(s)
P280 Wear protective gloves/ protective clothing/ eye protection/ face
protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P310 Immediately call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R34 Causes burns.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S27 Take off immediately all contaminated clothing.
S28 After contact with skin, wash immediately with plenty of water.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Caution - substance not yet tested completely.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C4H9NaS
Molecular Weight : 112,17 g/mol
Component Concentration
Sodium 2-methyl-2-propanethiolate
CAS-No. 29364-29-2 -

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Consult a
physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
Headache, Nausea, Vomiting, To the best of our knowledge, the chemical, physical, and toxicological
properties have not been thoroughly investigated.
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, Sulphur 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
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. 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
Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Air and moisture sensitive. Store under inert gas. strongly hygroscopic
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses 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
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: powder
Colour: white
b) Odour Stench.
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation 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) Autoignition 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
no data available
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

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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 sensitization
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
Potential health effects
Inhalation
May be harmful if inhaled. Material is extremely destructive to the tissue of
the mucous membranes and upper respiratory tract.
Ingestion May be harmful if swallowed. Causes burns.
Skin May be harmful if absorbed through skin. Causes skin burns.
Eyes
Causes eye burns.
Signs and Symptoms of Exposure
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
Headache, Nausea, Vomiting, To the best of our knowledge, the chemical, physical, and toxicological
properties have not been thoroughly investigated.
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
no data available
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. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 3263 IMDG: 3263 IATA: 3263
UN proper shipping name
ADR/RID: CORROSIVE SOLID, BASIC, ORGANIC, N.O.S. (Sodium 2-methyl-2-propanethiolate)
IMDG: CORROSIVE SOLID, BASIC, ORGANIC, N.O.S. (Sodium 2-methyl-2-propanethiolate)
IATA: Corrosive solid, basic, organic, n.o.s. (Sodium 2-methyl-2-propanethiolate)
Transport hazard class(es)
ADR/RID: 8 IMDG: 8 IATA: 8
Packaging group
ADR/RID: II IMDG: II IATA: II
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基-2-丙硫醇钠盐 在 四氯化碳 、 乙醇 作用下， 生成 叔丁基二硫
  参考文献：
  名称：

  Backer; Stedehouder, Recueil des Travaux Chimiques des Pays-Bas, 1933, vol. 52, p. 437,452

  摘要：

  DOI：
• 作为产物：
  描述：

  叔丁基二硫 在 二乙二醇二甲醚 、 sodium 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 生成 2-甲基-2-丙硫醇钠盐
  参考文献：
  名称：

  三（吡唑基）硼酸Ox酸硫代硫酸盐配合物：合成和结构。

  摘要：

  摘要通过类似于已知的硫代苯基配合物的两种方法合成配合物TpReOCl（S t Bu）（I），TpReO（S t Bu）2（II）和TpReO（S n C 3 H 7）2（III）。 。具有更多给电子体的烷基硫醇盐配体的配合物I – III通过IR和NMR光谱进行表征。配合物I–III的结构是通过X射线衍射分析确定的（СIF文件CCDC号1892096（I），1892097（II）和1892098（III））。双（硫醇盐）配合物光谱的温度依赖性使得人们可以确定绕Re-硫醇盐配体键旋转受阻的活化能。TpReOCl的反应的副产物2与NAS-叔-Bu，双核氧桥复杂TPRE IV氯（S-叔-Bu）（S-ö叔-Bu）2再IV TP，是分离的并且在结构上，其特征在于（СIF文件CCDC号1892099）。

  DOI：

  10.1134/s1070328419080086
• 作为试剂：
  描述：

  甲醇 、 1-bromocyclopropyl phenetyl sulfide 在 2-甲基-2-丙硫醇钠盐 作用下， 以15%的产率得到(2-Cyclopropylsulfanyl-ethyl)-benzene
  参考文献：
  名称：

  Jorritsma, R.; Steinberg, H.; Boer, Th. J. de, Recueil des Travaux Chimiques des Pays-Bas, 1982, vol. 101, # 9, p. 288 - 298

  摘要：

  DOI：

文献信息

• SULFONAMIDE, SULFAMATE, AND SULFAMOTHIOATE DERIVATIVES
  申请人：Wang Zhong

  公开号：US20120077814A1

  公开（公告）日：2012-03-29

  The disclosure provides biologically active compounds of formula (I): and pharmaceutically acceptable salts thereof, compositions containing these compounds, and methods of using these compounds in a variety applications, such as treatment of diseases or disorders associated with E1 type activating enzymes, and with Nedd8 activating enzyme (NAE) in particular.

  该披露提供了化学式(I)的生物活性化合物及其药用盐，含有这些化合物的组合物，以及在各种应用中使用这些化合物的方法，例如用于治疗与E1型激活酶相关的疾病或紊乱，特别是与Nedd8激活酶(NAE)相关的疾病或紊乱。
• Synthesis, characterization, catalytic and biological application of half-sandwich ruthenium complexes bearing hemilabile (κ2-<i>C</i>,<i>S</i>)-thioether-functionalised NHC ligands
  作者：Weiguang Chen、Julien Egly、Amalia I. Poblador-Bahamonde、Aline Maisse-Francois、Stéphane Bellemin-Laponnaz、Thierry Achard

  DOI：10.1039/c9dt04825a

  日期：——

  suggesting that the only species observed by the 1H-NMR correspond to an average resonance position of a fluxional mixtures of isomers. All these complexes were found to catalyse the oxydant-free double dehydrogenation of primary amine into nitrile. Ru complex bearing NHC-functionalised S-tBu group was further investigated in a wide range of amines and was found more selective for alkyl amine substrates than

  一系列阳离子的Ru（II）（η 6 - p -cymene）络合物与硫醚官能的N-杂环碳烯配体已经制备和完全表征。研究了R硫醚取代基对硫原子配位的立体和电子影响。他们三个的分子结构已通过X射线衍射仪来测定并证实了二齿（κ 2 - Ç，小号）配位体的配位模式。有趣的是，对于配合物1c，1i和1j，在固态下仅观察到一个单一的非对映体（对映体对）。DFT计算通过带有R供体基团的硫锥体转化途径在两个非对映异构体之间建立了一个低能转化障碍，而带有R取代基的含电子吸收基团的解离/缔合机制更可能，因此表明1 1 H-NMR对应于异构体的流动混合物的平均共振位置。发现所有这些配合物都催化伯胺的无氧化剂无双脱氢成腈。Ru复合轴承NHC功能化S- t在广泛的胺类中进一步研究了Bu基团，发现对烷基胺底物的选择性比对苄胺衍生物的选择性高。最后，报道了四种选择的Ru配合物对各种人类癌细胞的生物学效应的初步结果。
• Discovery of practical production processes for arylsulfur pentafluorides and their higher homologues, bis- and tris(sulfur pentafluorides): Beginning of a new era of “super-trifluoromethyl” arene chemistry and its industry
  作者：Teruo Umemoto、Lloyd M Garrick、Norimichi Saito

  DOI：10.3762/bjoc.8.53

  日期：——

  Various arylsulfur pentafluorides, ArSF(5), have long been desired in both academic and industrial areas, and ArSF(5) compounds have attracted considerable interest in many areas such as medicines, agrochemicals, and other new materials, since the highly stable SF(5) group is considered a "super-trifluoromethyl group" due to its significantly higher electronegativity and lipophilicity. This article

  长期以来，学术和工业领域都需要各种芳基五氟化硫 ArSF(5)，而 ArSF(5) 化合物在医药、农用化学品和其他新材料等许多领域引起了相当大的兴趣，因为高度稳定的 SF( 5）由于其显着更高的电负性和亲油性，被认为是“超三氟甲基”。本文介绍了从相应的二芳基二硫化物或芳基硫醇生产各种芳基五氟化硫及其高级同系物双和三（五氟化硫）的第一种实用方法。该方法包括两个步骤：（步骤 1）在碱金属氟化物存在下用氯处理二芳基二硫化物或芳基硫醇，(步骤2)用氟化物源，例如ZnF(2)、HF和Sb(III/V)氟化物处理所得的四氟化氯芳基硫。通过蒸馏或重结晶分离和表征中间体芳基硫氯四氟化物。揭示了这些新反应的各个方面并讨论了反应机制。由于该方法在成本、产率、实用性、适用性和大规模生产方面比以前的方法有了相当大的改进，这里描述的新方法可以用作经济生产各种五氟化芳基硫及其高级同系物的第一种实用方法，这可能会开启“
• N-(PHOSPHINOALKYL)-N-(THIOALKYL)AMINE DERIVATIVE, METHOD FOR PRODUCING SAME, AND METAL COMPLEX THEREOF
  申请人：TAKASAGO INTERNATIONAL CORPORATION

  公开号：US20170233418A1

  公开（公告）日：2017-08-17

  The purpose of the present invention is to provide: a ligand that is useful in a catalytic organic synthetic reaction; a method for producing said ligand; and a metal complex that is useful as a catalyst in an organic synthetic reaction. The present invention provides a compound represented by general formula (1 A ), a method for producing said compound, and a metal complex including said compound as a ligand. (In the formula, H, N, P, S, L, R 1 , R 2 , R 3 , Q 1 , and Q 2 have the meaning as defined in the Description.)

  本发明的目的是提供：在催化有机合成反应中有用的配体；制备所述配体的方法；以及在有机合成反应中作为催化剂有用的金属配合物。本发明提供了由通式（1A）表示的化合物，制备所述化合物的方法，以及包括所述化合物作为配体的金属配合物。（在该式中，H、N、P、S、L、R1、R2、R3、Q1和Q2的含义如描述中所定义。）
• Preparation of<i>S</i>-Vinylsulfilimines
  作者：Tamotsu Yamamoto、Masa-aki Kakimoto、Makoto Okawara

  DOI：10.1246/bcsj.52.841

  日期：1979.3

  For the preparation of S-vinylsulfilimines (1), mainly S-phenyl-N-tosyl-S-vinylsulfilimine, three routes were examined, viz., (A) the reaction of vinyl sulfide with chloramine T, (B) that of 2-haloethyl phenyl sulfide with chloramine T followed by dehydrohalogenation, and (C) that of 2-hydroxyethyl sulfide with chloramine T followed by acetylation of the hydroxyl group and deacetoxylation. Route A has disadvantages of troublesome preparation of vinyl sulfides and low yield. Route B gives the precursor sulfilimine to 1 in good yield only by use of anhydrous chloramine T. Route C gives the best results in view of starting material and yield.

  为制备 S-乙烯基亚磺酰亚胺（1），主要是 S-苯基-N-对甲苯磺酰-S-乙烯基亚磺酰亚胺，研究了三条路线，即（A）乙烯基硫醚与氯胺 T 反应，（B）2-卤乙基苯硫醚与氯胺 T 反应，随后进行脱卤化氢，以及（C）2-羟乙基硫醚与氯胺 T 反应，随后对羟基进行乙酰化处理，并脱乙酸。路线 A 存在制备乙烯基硫醚麻烦且产率低的缺点。路线 B 只有在使用无水氯胺 T 的情况下，才能以良好产率得到1的前体亚磺酰亚胺。从起始材料和产率来看，路线 C 效果最佳。