3,5-二甲基-4-异噁唑甲腈 | 31301-46-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3,5-二甲基-4-异噁唑甲腈
• 英文名称: 4-cyano-3,5-dimethylisoxazole
• 英文别名: 3,5-Dimethyl-1,2-oxazole-4-carbonitrile
• CAS: 31301-46-9
• 化学式: C₆H₆N₂O
• 分子量: 122.126
• InChiKey: NBLIVFMKDQOTHN-UHFFFAOYSA-N

物化性质

• 熔点：
  46 °C
• 沸点：
  30 °C(Press: 1.5 Torr)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  49.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

SDS

Name:	3 5-Dimethyl-4-isoxazolecarbonitrile 97% Material Safety Data Sheet
Synonym:	4-Cyano-3,5-dimethylisoxazol
CAS:	31301-46-9

Section 1 - Chemical Product MSDS Name:3 5-Dimethyl-4-isoxazolecarbonitrile 97% Material Safety Data Sheet
Synonym:4-Cyano-3,5-dimethylisoxazol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
31301-46-9	3,5-Dimethyl-4-isoxazolecarbonitrile	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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# 31301-46-9: 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: Solid
Color: white
Odor: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 38 - 40 deg C
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: C6H6N2O
Molecular Weight: 122

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases, acids.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 31301-46-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethyl-4-isoxazolecarbonitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 31301-46-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 31301-46-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 31301-46-9 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：

  3,5-二甲基-4-异噁唑甲腈 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 6.0h， 以55%的产率得到4-乙基-3-甲基-1,2-恶唑-5-胺
  参考文献：
  名称：

  Reduction of 4-cyanoisoxazoles with lithium aluminum hydride. Synthesis of 5-aminoisoxazoles

  摘要：

  DOI：

  10.1021/jo00192a048
• 作为产物：
  描述：

  3,5-二甲基异噁唑-4-甲酰氯 在 ammonium hydroxide 、 氯化亚砜 作用下， 生成 3,5-二甲基-4-异噁唑甲腈
  参考文献：
  名称：

  Kochetkov,N.K. et al., Journal of general chemistry of the USSR, 1962, vol. 32, p. 1763 - 1769

  摘要：

  DOI：

文献信息

• Base-induced ring cleavage of 4-functionalized-3-unsubstituted isoxazoles. Synthesis of 5-aminoazoles and 4-cyanoazoles
  作者：A. Alberola、L. F. Antolin、A. M. Gonzalez、M. A. Laguna、F. J. Pulido

  DOI：10.1002/jhet.5570230414

  日期：1986.7

  The base-induced ring cleavage of 4-nitro-(Ia), 4-ethoxycarbonyl- (Ib) and 4-acetyl-5-methylisoxazole (Ic) and the conversion of the resulting β-cyanoenolates and β-enaminonitriles into 5-aminoazoles and 4-cyanoazoles was studied.

  4-硝基-（Ia），4-乙氧基羰基-（Ib）和4-乙酰基-5-甲基异恶唑（Ic）的碱诱导的环裂解以及所得的β-氰基烯酸酯和β-烯腈转化为5-氨基唑并研究了4-氰基唑。
• SUBSTITUTED N-HETEROCYCLYL- AND N-HETEROARYL-TETRAHYDROPYRIMIDINONES AND THE SALTS THEREOF, AND THE USE OF SAME AS HERBICIDAL ACTIVE SUBSTANCES
  申请人：Bayer Aktiengesellschaft

  公开号：US20200390100A1

  公开（公告）日：2020-12-17

  The present invention relates to substituted N-heterocyclyl- and N-heteroaryltetrahydropyrimidinones of the general formula (I) or salts thereof, where the radicals in the general formula (I) correspond to the definitions given in the description, and to the use thereof as herbicides, in particular for controlling broad-leaved weeds and/or weed grasses in crops of useful plants and/or as plant growth regulators for influencing the growth of crops of useful plants.

  本发明涉及通式（I）或其盐的取代N-杂环烷基和N-杂芳基四氢嘧啶酮，其中通式（I）中的基团对应于描述中给出的定义，并将其用作除草剂，特别是用于控制作物中的阔叶杂草和/或杂草草，并/或作为植物生长调节剂，以影响作物的生长。
• Alberola, A.; Gonzalez, A. M.; Guerra, D., Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 1073 - 1076
  作者：Alberola, A.、Gonzalez, A. M.、Guerra, D.、Pulido, F. J.

  DOI：——

  日期：——
• Renzi,G. et al., Gazzetta Chimica Italiana, 1969, vol. 99, p. 753 - 761
  作者：Renzi,G. et al.

  DOI：——

  日期：——
• Albertola, Angel; Antolin, Luis Fernando; Gonzalez, Ana, Journal of the Chemical Society. Perkin transactions I, 1988, p. 791 - 794
  作者：Albertola, Angel、Antolin, Luis Fernando、Gonzalez, Ana、Laguna, Miguel Angel、Pulido, Francisco Jose

  DOI：——

  日期：——