反式-3-乙氧基丙烯腈 | 58243-08-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 反式-3-乙氧基丙烯腈
• 英文名称: (E)-3-ethoxyacrylonitrile
• 英文别名: 3-ethoxy-2-propenenitrile；(2E)-3-ethoxyacrylonitrile；3-Ethoxyacrylonitrile；β-ethoxy-acrylonitrile；3-ethoxypropenenitrile；(E)-3-ethoxyprop-2-enenitrile
• CAS: 58243-08-6
• 化学式: C₅H₇NO
• 分子量: 97.1167
• InChiKey: HUPVIAINOSTNBJ-HWKANZROSA-N

物化性质

• 沸点：
  90-91 °C19 mm Hg(lit.)
• 密度：
  0.944 g/mL at 25 °C(lit.)
• 闪点：
  179 °F

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38

SDS

Name:	trans-3-Ethoxyacrylonitrile 98% Material Safety Data Sheet
Synonym:
CAS:	58243-08-6

Section 1 - Chemical Product MSDS Name:trans-3-Ethoxyacrylonitrile 98% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
58243-08-6	trans-3-Ethoxyacrylonitrile	98%	261-181-1

Hazard Symbols: XN
Risk Phrases: 10 22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Flammable. Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
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. Will burn if involved in a fire. Flammable liquid and vapor.
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. Remove all sources of ignition.
Use a spark-proof tool.

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Section 7 - HANDLING and STORAGE
Handling:
Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep away from sources of ignition. Store in a cool, dry place.
Store in a tightly closed container. Flammables-area.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate general or local explosion-proof ventilation to keep airborne levels to acceptable levels.
Exposure Limits CAS# 58243-08-6: 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: Clear liquid
Color: light 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 available.
Flash Point: 50 deg C ( 122.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C5H7NO
Molecular Weight: 97.12

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 58243-08-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
trans-3-Ethoxyacrylonitrile - 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: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: III
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing Group: III
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
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 10 Flammable.
R 22 Harmful if swallowed.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
WGK (Water Danger/Protection)
CAS# 58243-08-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 58243-08-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 58243-08-6 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：

  反式-3-乙氧基丙烯腈 在 sodium ethanolate 、 尿素 作用下， 以 水 、 甲苯 为溶剂， 生成 胞嘧啶
  参考文献：
  名称：

  Process for the preparation of cytosines

  摘要：

  可以选择在5位位置进行替代的胞嘧啶经过一种简化的过程制备，其中尿素与醇盐和烷氧基丙烯腈或二烷氧基丙腈在一种稀水溶性有机溶剂中反应，该溶剂在反应条件下是惰性的。使用这样的溶剂使得可以简单地反应所述的反应物，而无需分离中间阶段，并且可以在不经过单独纯化的情况下重复使用有机溶剂。

  公开号：

  US05026852A1
• 作为产物：
  描述：

  乙醇 、 trans-3-Chlor-acrylnitril 生成 反式-3-乙氧基丙烯腈
  参考文献：
  名称：

  The Synthesis and Reactions of β-Chloroacrylonitrile

  摘要：

  DOI：

  10.1021/jo01030a033

文献信息

• N-[2-(pyridinyl)-4-pyrimidinyl]ureas
  申请人：Sterling Drug Inc.

  公开号：US04008235A1

  公开（公告）日：1977-02-15

  Compounds useful as anti-allergic agents are N-R.sub.3 -N-R.sub.4 -N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-pyrimidinyl)ureas (I), where Q is 4- or 3- or 2-pyridinyl or 4- or 3- or 2-pyridinyl having one or two lower-alkyl substituents or N-oxide thereof, R is hydrogen or lower-alkyl, R.sub.1 is hydrogen, lower-alkyl or cyano, R.sub.2 is hydrogen or lower-alkyl, R.sub.3 is hydrogen, lower-alkyl or lower-hydroxyalkyl, R.sub.4 is hydrogen, lower-alkyl, lower-hydroxyalkyl, lower-alkenyl or lower-cycloalkyl. Said ureas are prepared by reacting 2-Q-4-RNH-5-R.sub.1 -6-R.sub.2 -pyrimidine (II) with a carbamylating agent selected from an R.sub.4 '-isocyanate of the formula R.sub.4 'N=C=O to produce N-R.sub.4 '-N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-pyrimidinyl)urea (IA), an N-R.sub.3 '-N-R.sub.4 '-carbamyl halide of the formula R.sub.3 'R.sub.4 'NC(=O)-halide to produce N-R.sub.3 '-N-R.sub.4 'N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-pyrimidinyl)urea (IB) or 1,1'-carbonyldiimidazole to produce N-(2-Q-5-R.sub.1 -6-R.sub.2 -4-pyrimidinyl)-N-R-imidazole-1-carboxamide and then reacting said 1-carboxamide with R.sub.3 R.sub.4 NH to produce I.

  可用作抗过敏剂的化合物为N-R.sub.3 -N-R.sub.4 -N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-嘧啶基)脲类化合物（I），其中Q为4-或3-或2-吡啶基或带有一个或两个较低烷基取代基或其N-氧化物，R为氢或较低烷基，R.sub.1为氢、较低烷基或氰基，R.sub.2为氢或较低烷基，R.sub.3为氢、较低烷基或较低羟基烷基，R.sub.4为氢、较低烷基、较低羟基烷基、较低烯基或较低环烷基。所述脲类化合物通过将2-Q-4-RNH-5-R.sub.1 -6-R.sub.2 -嘧啶（II）与选择自R.sub.4 'N=C=O的R.sub.4 '-异氰酸酯的羰基化试剂反应制备，以产生N-R.sub.4 '-N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-嘧啶基)脲（IA），R.sub.3 'R.sub.4 'NC(=O)-卤化物的N-R.sub.3 '-N-R.sub.4 '-脲基卤化物以产生N-R.sub.3 '-N-R.sub.4 'N'-R-N'-(2-Q-5-R.sub.1 -6-R.sub.2 -4-嘧啶基)脲（IB）或1,1'-羰基二咪唑以产生N-(2-Q-5-R.sub.1 -6-R.sub.2 -4-嘧啶基)-N-R-咪唑-1-甲酰胺，然后将所述1-甲酰胺与R.sub.3 R.sub.4 NH反应以产生I。
• 2-Substituted-pyrido[2,3-d]pyrimidin-5(8H)-ones
  申请人：Sterling Drug Inc.

  公开号：US04560753A1

  公开（公告）日：1985-12-24

  2-Q-6-Q'-8-R-pyrido[2,3-d]pyrimidin-5(8H)-ones (I), where Q is 4(or 3)-hydroxyphenyl, 4(or 3)-methoxyphenyl, 4(or 3)-pyridinyl or 4(or 3)-pyridinyl having one or two lower-alkyl substituents, R' is hydrogen or alkyl having one to four carbon atoms, Q is hydrogen, amino or nitro, and R is alkyl having from one to four carbon atoms, CH(C.sub.2 H.sub.5).sub.2, (CH.sub.2).sub.n .dbd.CHCH.sub.2 where n is 1 or 2, or Y--Z where Y is alkylene having from two to four carbon atoms and having its connecting linkages on different carbon atoms and Z is hydroxy, OR.sub.1 or NR.sub.1 R.sub.2 where R.sub.1 and R.sub.2 are each methyl or ethyl, or acid-addition salts thereof, and their preparation are shown. Also shown is the cardiotonic use of I where Q is 4(or 3)-hydroxyphenyl, 4(or 3)-pyridinyl or 4(or 3)-pyridinyl having one or two lower-alkyl substituents and Q' is hydrogen or amino.

  2-Q-6-Q'-8-R-吡啶并[2,3-d]嘧啶-5(8H)-酮(I)，其中Q为4(或3)-羟基苯基、4(或3)-甲氧基苯基、4(或3)-吡啶基或带有一个或两个较低烷基取代基的4(或3)-吡啶基，R'为氢或具有一至四个碳原子的烷基，Q为氢、氨基或硝基，R为具有一至四个碳原子的烷基，CH(C.sub.2 H.sub.5).sub.2、(CH.sub.2).sub.n .dbd.CHCH.sub.2，其中n为1或2，或Y--Z，其中Y为具有两至四个碳原子的烷基，并且其连接键连接在不同的碳原子上，Z为羟基、OR.sub.1或NR.sub.1 R.sub.2，其中R.sub.1和R.sub.2各自为甲基或乙基，或其酸盐加合物，以及它们的制备方法。还显示了I的强心用途，其中Q为4(或3)-羟基苯基、4(或3)-吡啶基或带有一个或两个较低烷基取代基的4(或3)-吡啶基，Q'为氢或氨基。
• 2-(Pyridinyl or hydroxyphenyl)-8-substituted
  申请人：Sterling Drug Inc.

  公开号：US04432981A1

  公开（公告）日：1984-02-21

  2-Q-6-Q'-8-R-pyrido[2,3-d]pyrimidin-5(8H)-ones (I), where Q is 4(or 3)-hydroxyphenyl, 4(or 3)-methoxyphenyl, 4(or 3)-pyridinyl or 4(or 3)-pyridinyl having one or two lower-alkyl substituents, R' is hydrogen or alkyl having one to four carbon atoms, Q is hydrogen, amino or nitro, and R is alkyl having from one to four carbon atoms, CH(C.sub.2 H.sub.5).sub.2, (CH.sub.2).sub.n .dbd.CHCH.sub.2 where n is 1 or 2, or Y-Z where Y is alkylene having from two to four carbon atoms and having its connecting linkages on different carbon atoms and Z is hydroxy, OR.sub.1 or NR.sub.1 R.sub.2 where R.sub.1 and R.sub.2 are each methyl or ethyl, or acid-addition salts thereof, and their preparation are shown. Also shown is the cardiotonic use of I where Q is 4(or 3)-hydroxyphenyl, 4(or 3)-pyridinyl or 4(or 3)-pyridinyl having one or two lower-alkyl substituents and Q' is hydrogen or amino.

  2-Q-6-Q'-8-R-吡啶并[2,3-d]嘧啶-5(8H)-酮(I)，其中Q为4(或3)-羟基苯基，4(或3)-甲氧基苯基，4(或3)-吡啶基或带有一个或两个较低烷基取代基的4(或3)-吡啶基，R'为氢或具有一至四个碳原子的烷基，Q为氢，氨基或硝基，R为具有一至四个碳原子的烷基，CH(C.sub.2 H.sub.5).sub.2，(CH.sub.2).sub.n .dbd.CHCH.sub.2其中n为1或2，或Y-Z其中Y为具有两至四个碳原子的烷基，并且其连接键连接在不同的碳原子上，Z为羟基，OR.sub.1或NR.sub.1 R.sub.2其中R.sub.1和R.sub.2各自为甲基或乙基，或其酸盐加合物，以及它们的制备方法。还显示了I的强心用途，其中Q为4(或3)-羟基苯基，4(或3)-吡啶基或带有一个或两个较低烷基取代基的4(或3)-吡啶基，Q'为氢或氨基。
• Insecticidal 5-substituted-2,4-diaminopyrimidine derivatives
  申请人：FMC Corporation

  公开号：US05521192A1

  公开（公告）日：1996-05-28

  An insecticidal composition comprising, in admixture with an agriculturally acceptable carrier, an insecticidally effective amount of a compound of the formula: ##STR1## wherein R, R.sup.1, R.sup.2, R.sup.3, R.sup.7, R.sup.8, m, n, and p are as defined herein, and agriculturally acceptable salts thereof, and methods of using the same.

  一种杀虫组合物，与农业可接受的载体混合，包括化学式为：##STR1## 的化合物的杀虫有效量，其中R、R.sup.1、R.sup.2、R.sup.3、R.sup.7、R.sup.8、m、n和p如本文所定义，以及其农业可接受的盐，以及使用方法。
• [EN] 7-PHENOXYCHROMAN CARBOXYLIC ACID DERIVATIVES<br/>[FR] DÉRIVÉS D'ACIDE 7-PHÉNOXYCHROMANECARBOXYLIQUE
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2010075200A1

  公开（公告）日：2010-07-01

  Compounds of Formula I: (I) in which A, A1, R1, R7a, R7b, R8 and R10 have the meanings given in the specification, are DP2 receptor inhibitors useful in the treatment of useful in the treatment and prevention of immunologic diseases, allergic diseases such as asthma, allergic rhinitis and atopic dermatitis, and other inflammatory diseases mediated by prostaglandin D2 (PGD2). The compounds of Formula I may also be useful in treating diseases or medical conditions involving the Th2 T cell via production of IL-4, IL-5 and/or IL-13.

  化合物的化学式I：（I），其中A，A1，R1，R7a，R7b，R8和R10具有规范中给定的含义，是DP2受体抑制剂，在治疗免疫性疾病、过敏性疾病（如哮喘、过敏性鼻炎和特应性皮炎）以及由前列腺素D2（PGD2）介导的其他炎症性疾病的治疗中有用。化合物的化学式I也可能在治疗涉及Th2 T细胞通过IL-4、IL-5和/或IL-13产生的疾病或医疗状况中有用。

表征谱图