异硫氰酸叔辛酯 | 17701-76-7

• 物质功能分类: 化学试剂 - 有机试剂 - 硫氰酸盐/异硫氰酸酯
• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 中文名称: 异硫氰酸叔辛酯
• 中文别名: 叔辛基异硫氰酸酯
• 英文名称: 2-isothiocyanato-2,4,4-trimethylpentane
• 英文别名: t-octyl isothiocyanate；1,1,3,3-tetramethyl-butyl isothiocyanate；2-Isothiocyanato-2,4,4-trimethyl-pentan；1,1,3,3-Tetramethyl-butylisothiocyanat；tert-octyl isothiocyanate；t-octylisothiocyanate
• CAS: 17701-76-7
• 化学式: C₉H₁₇NS
• mdl: MFCD00004817
• 分子量: 171.307
• InChiKey: KUGHMFIBHMZICO-UHFFFAOYSA-N

物化性质

• 沸点：
  91-97 °C(Press: 10 Torr)
• 密度：
  1.199
• 闪点：
  69 °C

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.888
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1(b)
• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090
• 危险品运输编号：
  2810
• 包装等级：
  III
• 危险类别：
  6.1(b)

SDS

Name:	Tert-Octyl Isothiocyanate 94% Material Safety Data Sheet
Synonym:	None Known
CAS:	17701-76-7

Section 1 - Chemical Product MSDS Name:Tert-Octyl Isothiocyanate 94% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
17701-76-7	Tert-Octyl Isothiocyanate	94%	241-710-2

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. May cause conjunctivitis, ulceration and turbidity of the cornea.
Skin:
Causes skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause liver and kidney damage.
Inhalation:
Causes respiratory tract irritation. Exposure produces central nervous system depression. May cause asthma and shortness of breath.
Aspiration may lead to pulmonary edema. At high concentrations, isocyanates affect mucous membranes of the respiratory tract and may lead to fatal pulmonary edema. Exposure to low and often even unmeasurable isocyanate concentration results in sensitization. Can produce delayed pulmonary edema. In rare instances, exposure may cause sensitization, resulting in inflammation of the mucous membranes and in eczematous eruptions.
Chronic:
May cause liver and kidney damage. Effects may be delayed. May cause lung damage. Repeated or prolonged exposure may cause allergic reactions in sensitive individuals. Inhalation of product may aggravate existing chronic repiratory problems such as asthma, emphysema or bronchitis.

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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. Do NOT allow victim to rub eyes or keep eyes closed.
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:
Do not induce vomiting. 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 breathing is difficult, give oxygen. Get medical aid. 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:
For ingestion, the stomach sould be intubated, aspirated, and lavaged with a slurry of activated charcoal--protect the airway from aspiration of gastric contents. 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. Combustion generates toxic fumes. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Combustible liquid. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated. 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 to cool fire-exposed containers. Do NOT get water inside containers. For small fires, use dry chemical, carbon dioxide, water spray or regular foam. For large fires, use water spray, fog or regular foam.

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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. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. Do not get water inside containers.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous.
Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not allow contact with water. Use only in a chemical fume hood. Wash clothing before reuse.
Discard contaminated shoes. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep from contact with moist air and steam.
Storage:
Keep away from sources of ignition. Store in a tightly closed container. Keep refrigerated. (Store below 4C/39F.) 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# 17701-76-7: 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. Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: colorless - yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 69 deg C ( 156.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1990g/cm3
Molecular Formula: (CH3)3CCH2C(CH3)2NCS
Molecular Weight: 171.30

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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, ignition sources, moisture, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, acids, alcohols, amines, heat, oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrocarbons.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 17701-76-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Tert-Octyl Isothiocyanate - Not listed by ACGIH, IARC, or NTP.

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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: TEAR GAS SUBSTANCE, LIQUID, N.O.S.*
Hazard Class: 6.1
UN Number: 1693
Packing Group: II
IMO
Shipping Name: TEAR GAS SUBSTANCE, LIQUID, N.O.S.
Hazard Class: 6.1
UN Number: 1693
Packing Group: II
RID/ADR
Shipping Name: TEAR GAS SUBSTANCE, LIQUID, N.O.S.
Hazard Class: 6.1
UN Number: 1693
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 17701-76-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17701-76-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17701-76-7 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：

  异硫氰酸叔辛酯 在 乙醇 、 氨 作用下， 生成 (1,1,3,3-tetramethyl-butyl)-thiourea
  参考文献：
  名称：

  t-Carbinamines, RR'R″CNH₂. III. The Preparation of Isocyanates, Isothiocyanates and Related Compounds¹

  摘要：

  DOI：

  10.1021/ja01598a043
• 作为产物：
  描述：

  N,N'-bis-(1,1,3,3-tetramethyl-butyl)-thiourea 在 盐酸 作用下， 生成 异硫氰酸叔辛酯
  参考文献：
  名称：

  t-Carbinamines, RR'R″CNH₂. III. The Preparation of Isocyanates, Isothiocyanates and Related Compounds¹

  摘要：

  DOI：

  10.1021/ja01598a043

文献信息

• 2-Acetylpyridine thiosemicarbazones. 1. A new class of potential antimalarial agents
  作者：Daniel L. Klayman、Joseph F. Bartosevich、T. Scott Griffin、Carl J. Mason、John P. Scovill

  DOI：10.1021/jm00193a020

  日期：1979.7

  Based on the antimalarial properties observed for 2-acetylpyridine 4-phenyl-3-thiosemicarbazone (1), an extensive series of related thiosemicarbazones was prepared and tested against Plasmodium berghei in mice. Screening results indicated that the presence of the 2-pyridylethylidene group was critical and that certain phenyl, benzyl, phenethyl, or cycloalkyl groups at N4 of the thiosemicarbazone moiety

  基于对2-乙酰基吡啶4-苯基-3-硫代半乳糖苷（1）观察到的抗疟疾特性，制备了一系列相关的硫代半胱氨酸并在小鼠中对柏氏疟原虫进行了测试。筛选结果表明2-吡啶基亚乙基的存在是关键的，并且在硫半脲部分的N 4处的某些苯基，苄基，苯乙基或环烷基也有助于抗疟活性。
• Synthesis ofN-Substituted 3′-Amino-3′-deoxythymidines and their Biological Evaluation against HIV
  作者：Mohammed S. Motawia、Erik B. Pedersen、Carsten M. Nielsen

  DOI：10.1002/ardp.19903231207

  日期：——

  with a variety of isothiocyanates led to the corresponding thioureido derivatives 3a–i. Also, conversion of 1 into 3′‐carbylamino‐3′‐deoxythymidine (7) is reported. The compounds 2, 3, and 8 were evaluated for their anti‐HIV activity in MT‐4 cells, but did not show sufficient efficacy.

  用羧酸酐处理 3'-氨基-3'-脱氧胸苷 (1) 得到相应的酰氨基衍生物 2a-f。1 与各种异硫氰酸酯反应生成相应的硫脲基衍生物 3a – i。此外，还报道了 1 转化为 3'-carbylamino-3'-deoxythymidine (7)。评估了化合物 2、3 和 8 在 MT-4 细胞中的抗 HIV 活性，但没有显示出足够的功效。
• Oxidative cyclization of 1-(pyridin-2-yl)guanidine derivatives: a synthesis of [1,2,4]triazolo[1,5-a]pyridin-2-amines and an unexpected synthesis of [1,2,4]triazolo[4,3-a]pyridin-3-amines
  作者：Kazuhisa Ishimoto、Toshiaki Nagata、Mika Murabayashi、Tomomi Ikemoto

  DOI：10.1016/j.tet.2014.12.015

  日期：2015.1

  has been investigated. Chlorination of 1-(5-nitropyridin-2-yl)guanidine by N-chlorosuccinimide in methanol followed by addition of aqueous potassium carbonate gave rise to cyclization and afforded 6-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-amine in one-pot. In the course of studying the scope and limitation of the reaction, it was found that some of the examined 1-(pyridin-2-yl)guanidine derivatives gave

  已经研究了使用N-氯代琥珀酰亚胺和碳酸钾水溶液对1-（吡啶-2-基）胍衍生物的氧化环化作用。N-氯琥珀酰亚胺在甲醇中氯化1-（5-硝基吡啶-2-基）胍，然后加入碳酸钾水溶液进行环化，得到6-硝基-[1,2,4]三唑并[1,5-]一锅中有]吡啶-2-胺。在研究反应的范围和限制的过程中，发现某些检查过的1-（吡啶-2-基）胍衍生物不仅给出了所需的[1,2,4]三唑[1,5-]。a ]吡啶-2-胺，但也有意想不到的[1,2,4]三唑[4,3- a ]] pyridin-3-amine产品。作为这种氧化环化的合理反应机理，提出了重氮形成和氮形成。
• Chiral recognition with a benzofuran receptor that mimics an oxyanion hole
  作者：Ángel L. Fuentes de Arriba、Ángel Gómez Herrero、Omayra H. Rubio、Laura M. Monleón、Luis Simón Rubio、Victoria Alcázar、Francisca Sanz、Joaquín R. Morán

  DOI：10.1039/c4ob01954g

  日期：——

  Chiral resolution of a novel tripodal oxyanion-hole receptor with application in amino acid derivatives enantioselective extraction.

  一种新型三脚架氧阴离子孔受体的手性分离及其在氨基酸衍生物对映选择性萃取中的应用。
• Sulfonylthiosemicarbazides, metal complexes thereof, and solutions
  申请人：Henkel Corporation

  公开号：US04237062A1

  公开（公告）日：1980-12-02

  Certain sulfonylthiosemicarbazides, metal complexes thereof and solutions of said compounds in essentially water-immiscible, liquid hydrocarbon solvents are disclosed. The sulfonylthiosemicarbazides have the general structural formula: ##STR1## wherein R and R.sup.1 are as defined in the specification and claims hereof. Particular metal values are recovered from their aqueous solutions by using sulfonylthiosemicarbazides dissolved in essentially water-immiscible, liquid hydrocarbon solvents. The extraction process involves contacting the metal value containing aqueous solution with the solution of the sulfonylthiosemicarbazide in essentially water-immiscible, liquid hydrocarbon solvent and stripping the metal from the loaded organic phase.

  披露了某些磺酰硫代脲类化合物、其金属络合物以及所述化合物在基本上与水不相溶的液态烃溶剂中的溶液。磺酰硫代脲类化合物具有一般结构式：##STR1##其中R和R.sup.1如本说明书和索赔中所定义。通过使用溶解在基本上与水不相溶的液态烃溶剂中的磺酰硫代脲类化合物，可以从其水溶液中回收特定金属价值。提取过程涉及将含金属价值的水溶液与基本上与水不相溶的液态烃溶剂中的磺酰硫代脲类化合物的溶液接触，并从装载有机相中剥离金属。

表征谱图