2-甲基丁基异硫氰氰酸酯 | 4404-51-7

• 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: 2-甲基丁基异硫氰氰酸酯
• 中文别名: 2-甲基丁基硫代异氰酸酯
• 英文名称: 1-isothiocyanato-2-methylbutane
• 英文别名: (2-methylbutyl) isothiocyanate；2-methylbutyl isothiocyanate；2-mehylbutyl isothiocyanate；2-Methyl-butyl-isothiocyanat
• CAS: 4404-51-7
• 化学式: C₆H₁₁NS
• 分子量: 129.226
• InChiKey: MKWQGOSIKKPMLW-UHFFFAOYSA-N

物化性质

• 沸点：
  84 °C
• 密度：
  0.95
• 闪点：
  84-86°C/15mm
• LogP：
  2.880 (est)
• 保留指数：
  1412
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 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
• 危险类别码：
  R23/24/25
• 危险品运输编号：
  UN 2810
• 海关编码：
  2930909090
• 包装等级：
  III
• 危险类别：
  6.1
• 安全说明：
  S36,S37,S39,S45
• 储存条件：
  请将药品存放在避光、通风干燥的地方，并密封保存。

SDS

Name:	2-Methylbutyl isothiocyanate Material Safety Data Sheet
Synonym:
CAS:	4404-51-7

Section 1 - Chemical Product MSDS Name:2-Methylbutyl isothiocyanate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4404-51-7	2-Methylbutyl isothiocyanate	95+%	unlisted

Hazard Symbols: T
Risk Phrases: 23/24/25 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed. Causes burns.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin burns. Toxic in contact with skin.
Ingestion:
Causes gastrointestinal tract burns. Toxic if swallowed.
Inhalation:
Causes respiratory tract irritation. Toxic if inhaled.
Chronic:
Not available.

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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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid immediately. Wash mouth out with water.
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.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4404-51-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
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: Liquid
Color: Pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 84 - 86 deg C @15mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H11NS
Molecular Weight: 129.23

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, amines, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4404-51-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Methylbutyl 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: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.*
Hazard Class: 6.1 (8)
UN Number: 2927
Packing Group: II
IMO
Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.
Hazard Class: 6.1 (8)
UN Number: 2927
Packing Group: II
RID/ADR
Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.
Hazard Class: 6.1 (8)
UN Number: 2927
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
R 34 Causes burns.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
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# 4404-51-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4404-51-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4404-51-7 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-甲基丁基异硫氰氰酸酯 在 吡啶 、 potassium carbonate 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 正丁醇 为溶剂， 反应 17.0h， 生成 [(5Z,5'Z)-2,2'-(ethane-1,2-diyldisulfanyldiyl)bis(3-(2-methylbutyl)-5-(2-pyridylmethylidene)-3,5-dihydro-4H-imidazol-4-one)]dicopper(II) tetrachloride
  参考文献：
  名称：

  双齿含氮配体双-5-（2-吡啶基亚甲基）-3,5-二氢-4H-咪唑-4-酮的双核铜（II）配合物的合成，表征和细胞毒性

  摘要：

  摘要处理含两个5-（2-吡啶基亚甲基）-2-硫代-3,5-二氢-4H-咪唑-4-酮片段的N4-型有机配体的方法是通过硫原子之间的（CH2）2桥连接CuCl 2提供相应配体的双核铜（II）配合物。分离出一系列具有L（CuCl2）2组成的铜配合物，并通过元素分析，UV-Vis光谱和循环伏安法进行了表征。四种合成的配合物的X射线晶体结构均显示出两个铜原子的扭曲的四面体环境。Cu-Cu的距离约为4.5 A，这证实了铜离子之间不存在相互作用。配合物的电化学研究表明，每个配位的铜原子在+0.39至+0.43 V的电位下同时还原。

  DOI：

  10.1016/j.poly.2018.04.005
• 作为产物：
  描述：

  硫光气 、 吲哚啉 在 碳酸氢钠 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 1.0h， 生成 2-甲基丁基异硫氰氰酸酯
  参考文献：
  名称：

  通过氨基甲酰叠氮化物的光催化活化获得环状 N-三氟甲基脲

  摘要：

  我们报告了使用蓝光/[Ir] 催化的策略将氨基甲酰基叠氮化物温和活化为相应的氮烯，这使得立体定向获得N-三氟甲基咪唑啉酮和苯并咪唑酮成为可能。这些新颖的结构基序被证明是高度稳健的，允许它们的下游多样化。在我们结合计算和实验研究的基础上，我们建议经历电子与激发的金属催化剂的反弹，包括还原引发的氮损失，然后氧化成相应的氨基甲酰基氮烯和随后的 C-H 插入。

  DOI：

  10.1021/jacs.2c02004

文献信息

• [EN] SUBSTITUTED (PYRIDYL)-AZINYLAMINE DERIVATIVES AS PLANT PROTECTION AGENTS<br/>[FR] DÉRIVÉS SUBSTITUÉS DE (PYRIDYL)-AZINYLAMINE AU TITRE D'AGENTS DE PROTECTION DE VÉGÉTAUX
  申请人：BAYER CROPSCIENCE SA

  公开号：WO2010055114A1

  公开（公告）日：2010-05-20

  The present invention relates (pyridyl)-azinylamino derivatives of Formula (I), wherein Q1 and p, Ra to Rc, X, Y, Z, L2 and Q2 represent various substituents, their process of preparation, preparation intermediate compounds, their use as fungicide active agents, particularly in the form of fungicide compositions, and methods for the control of phytopathogenic fungi, notably of plants, using these compounds or compositions.

  本发明涉及式(I)的(吡啶基)-噻吩基氨基衍生物，其中Q1和p，Ra到Rc，X，Y，Z，L2和Q2代表各种取代基，其制备过程，制备中间化合物，它们作为杀菌剂活性剂的用途，特别是以杀菌剂组合物的形式，以及使用这些化合物或组合物控制植物病原真菌，尤其是植物的方法。
• [EN] USE OF DERIVATIVES OF 2, 4-DIHYDRO-[1,2,4]TRIAZOLE-3-THIONE AS INHIBITORS O FTEH ENZYME MYELOPEROXIDASE (MPO)<br/>[FR] UTILISATION DE DERIVES DE 2, 4-DIHYDRO-[1,2,4]TRIAZOLE-3-THIONES COMME INHIBITEURS DE L'ENZYME MYELOPEROXYDASE (MPO)
  申请人：ASTRAZENECA AB

  公开号：WO2004096781A1

  公开（公告）日：2004-11-11

  There is disclosed the use of a compound of formula (I) wherein X, Y, W and Q are as defined in the specification, and pharmaceutically acceptable salts thereof, in the manufacture of a medicament, for the treatment or prophylaxis of diseases or conditions in which inhibition of the enzyme myeloperoxidase (MPO) is beneficial. Certain novel compounds of formula (I) and pharmaceutically acceptable salts thereof are disclosed, together with processes for their preparation. The compounds of formulae (I) are MPO inhibitors and are thereby particularly useful in the treatment or prophylaxis of neuroinflammatory disorders.

  揭示了使用公式(I)中X、Y、W和Q如规范中定义的化合物及其药用盐，在制造药物中用于治疗或预防对髓过氧化物酶（MPO）抑制有益的疾病或症状。公开了某些公式(I)的新化合物及其药用盐，以及它们的制备方法。公式(I)的化合物是MPO抑制剂，因此在治疗或预防神经炎症性疾病中特别有用。
• [EN] FUSED 1,2,4-THIADIAZINE DERIVATIVES, THEIR PREPARATION AND USE<br/>[FR] DERIVES DE 1,2,4-THIADIAZINE FUSIONNEE, LEUR PREPARATION ET UTILISATION
  申请人：NOVO NORDISK A/S

  公开号：WO1999003861A1

  公开（公告）日：1999-01-28

  (EN) 1,2,4-Thiadiazine and 1,4-thiazine derivates represented by formula (I) wherein A, B, D, R1, R2, R3 and R4 are defined in the description, compositions thereof and methods for preparing the compounds are described. The compounds are useful in the treatment of diseases of the central nervous system, the cardiovascular system, the pulmonary system, the gastrointestinal system and the endocrinological system.(FR) L'invention concerne des dérivés de 1,2,4-thiadiazine et de 1,4-thiazine représentés par la formule (I), dans laquelle A, B, D, R1, R2, R3 et R4 sont tels que définis dans le descriptif. L'invention concerne en outre des compositions de ces dérivés et des procédés de préparation des composés. Les composés sont utiles dans le traitement de maladies du système nerveux central, l'appareil cardio-vasculaire, le système pulmonaire, l'appareil digestif et le système endocrinien.

  1,2,4-噻二嗪和1,4-噻嗪衍生物的化学式(I)如下，其中A、B、D、R1、R2、R3和R4的定义详见说明书。该发明还涉及这些衍生物的组合物和制备方法。这些化合物在治疗中枢神经系统、心血管系统、肺系统、消化系统和内分泌系统疾病方面具有用途。
• Fused 1,2,4-thiadiazine derivatives, their preparation and use
  申请人：Novo Nordisk A/S

  公开号：US06225310B1

  公开（公告）日：2001-05-01

  1,2,4-Thiadiazine and 1,4-thiazine derivates represented by formula (I): wherein A, B, D, R1, R2, R3 and R4 are defined in the description, compositions thereof and methods for preparing the compounds are described. The compounds are useful in the treatment of diseases of the central nervous system, the cardiovascular system, the pulmonary system, the gastrointestinal system and the endocrinological system.

  本发明涉及由式(I)表示的1,2,4-噻二嗪和1,4-噻嗪衍生物，其中A、B、D、R1、R2、R3和R4在说明书中有定义，描述了它们的组成以及制备这些化合物的方法。这些化合物在治疗中枢神经系统、心血管系统、肺系统、胃肠系统和内分泌系统疾病方面具有用途。
• Use of derivatives of 2, 4-dihydro-[1,2,4] triazole-3-thione as inhibitors of the enzyme myeloperoxidase (mpo)
  申请人：Svensson Mats

  公开号：US20070093483A1

  公开（公告）日：2007-04-26

  There is disclosed the use of a compound of formula (I) wherein X, Y, W and Q are as defined in the specification, and pharmaceutically acceptable salts thereof, in the manufacture of a medicament, for the treatment or prophylaxis of diseases or conditions in which inhibition of the enzyme myeloperoxidase (MPO) is beneficial. Certain novel compounds of formula (I) and pharmaceutically acceptable salts thereof are disclosed, together with processes for their preparation. The compounds of formulae (I) are MPO inhibitors and are thereby particularly useful in the treatment or prophylaxis of neuroinflammatory disorders.

  本发明揭示了使用化合物(I)的使用，其中X、Y、W和Q如规范中所定义，以及其药学上可接受的盐，在制造药物方面，用于治疗或预防抑制髓过氧化物酶（MPO）酶有益的疾病或状况。揭示了某些新型化合物(I)及其药学上可接受的盐，以及其制备方法。化合物(I)的MPO抑制剂，因此特别适用于治疗或预防神经炎症性疾病。

表征谱图