2-(苯并[d]噁唑-2-基)丙二醛 | 40071-07-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 2-(苯并[d]噁唑-2-基)丙二醛
• 中文别名: 2-(2-苯并恶唑基)丙二醛；2-(2-苯并恶唑)丙二醛
• 英文名称: 2-(benzoxazol-2-yl)malondialdehyde
• 英文别名: 2-(2-benzoxazolyl)malondialdehyde；2-(benzo[d]oxazol-2-yl)malondialdehyde；2-benzoxazolylmalonaldehyde；2-Benzoxazolylmalondialdehyd；1,3-benzoxazol-2-ylmalonaldehyde；2-(2-benzoxazolyl)malonaldehyde；benzooxazol-2-yl-malonaldehyde；2-benzoxazolyl-propanedial；2-(1,3-benzoxazol-2-yl)propanedial
• CAS: 40071-07-6
• 化学式: C₁₀H₇NO₃
• mdl: MFCD00216526
• 分子量: 189.17
• InChiKey: MEERYQZEXZMOGC-UHFFFAOYSA-N

物化性质

• 熔点：
  222-230 °C
• 沸点：
  263.0±35.0 °C(Predicted)
• 密度：
  1.311±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  60.2
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S25,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2934999090
• 储存条件：
  存储应置于阴凉干燥处。

SDS

Name:	2-(2-Benzoxazolyl)malondialdehyde Material Safety Data Sheet
Synonym:	Non
CAS:	40071-07-6

Section 1 - Chemical Product MSDS Name:2-(2-Benzoxazolyl)malondialdehyde Material Safety Data Sheet
Synonym:Non

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
40071-07-6	2-(2-Benzoxazolyl)malondialdehyde	100.0	unlisted

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.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

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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.
Skin:
Get medical aid immediately. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:
Treat symptomatically and supportively.
Antidote: None reported.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
Containers can build up pressure if exposed to heat and/or fire. As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Dusts at sufficient concentrations can form explosive mixtures with air. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Forms peroxides of unknown stability.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Wash clothing before reuse. If peroxide formation is suspected, do not open or move container. Discard contaminated shoes.
Storage:
Do not store in direct sunlight. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 40071-07-6: 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: Solid
Color: Not available.
Odor: Odorless.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 230 - 232 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:
Molecular Weight: 189.17

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. Materials containing similar functional groups can decompose at elevated temperatures. On long term storage, substances with similar functional groups form explosive peroxides.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
None reported.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: May occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 40071-07-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(2-Benzoxazolyl)malondialdehyde - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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 25 Avoid contact with eyes.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 40071-07-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 40071-07-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 40071-07-6 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  2-甲基苯并唑	2-methyl-1,3-benzoxazole	95-21-6	C8H7NO	133.15

反应信息

• 作为反应物：
  描述：

  2-(苯并[d]噁唑-2-基)丙二醛 、 盐酸纳曲酮 在 乙酸铵 、 溶剂黄146 作用下， 反应 20.0h， 以28%的产率得到5'-(2-benzoxazolyl)-17-(cyclopropylmethyl)-6,7-didehydro-3,14-dihydroxy-4,5α-epoxypyrido[2',3':6,7]morphinan
  参考文献：
  名称：

  Novel ligands for the opioid receptors: synthesis and structure–activity relationships among 5′-aryl and 5′-heteroaryl 17-cyclopropylmethyl-4,5α-epoxypyrido[2′,3′:6,7]morphinans

  摘要：

  A series of pyridomorphinans possessing an aryl (10a-s) or heteroaryl (11a-h) substituent at the 5'-position of the pyridine ring of 17-cyclopropylmethyl-4,5alpha-epoxypyrido[2,3:6,7]morphinan was synthesized and evaluated for binding and functional activity at the opioid delta, mu, and kappa receptors. All of these pyridomorphinans bound with higher affinity at the delta site than at mu or kappa sites. The binding data on isomeric compounds revealed that there exists greater bulk tolerance for substituents placed at the o-position of the phenyl ring than at m- or p-positions. Among the ligands examined, the 2-chlorophenyl (101), 2-nitrophenyl (10n), 2-pyridyl (11a), and 4-quinolinyl (11g) compounds bound to the delta receptor with subnanomolar affinity. Compound 10c with the p-tolyl substituent displayed the highest mu/delta selectivity (ratio = 42) whereas compound 101 with the 2-chlorophenyl substituent displayed the highest kappa/delta selectivity (ratio 23). At 10 muM concentration, the in vitro functional activity determined using [S-35]GTP-gamma-S binding assays showed that all of the compounds were antagonists devoid of any significant agonist activity at the delta, mu, and kappa receptors. Antagonist potency determinations of three selected ligands revealed that the p-tolyl compound 10c is a potent 6 selective antagonist. In the [S-35]GTP-7-S assays this compound had a functional antagonist K-i value of 0.2, 4.52, and 7.62 nM at the delta, mu, and kappa receptors, respectively. In the smooth muscle assays 10c displayed delta antagonist potency with a K-e value of 0.88 nM. As an antagonist, it was 70-fold more potent at the 6 receptors in the MVD than at the mu receptors in the GPI. The in vitro delta antagonist profile of this pyridomorphinan 10c resembles that of the widely used delta selective antagonist ligand naltrindole. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00432-2
• 作为产物：
  描述：

  2-甲基苯并唑 、 N,N-二甲基甲酰胺 在 三氯氧磷 作用下， 生成 2-(苯并[d]噁唑-2-基)丙二醛
  参考文献：
  名称：

  Nair; Rajasekharan, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 9, p. 1944 - 1949

  摘要：

  DOI：

文献信息

• Heteroaryl substituted pyrrolo[2,3-b]pyridines and pyrrolo[2,3-b]pyrimidines as janus kinase inhibitors
  申请人：Rodgers D. James

  公开号：US20070135461A1

  公开（公告）日：2007-06-14

  The present invention provides heteroaryl substituted pyrrolo[2,3-b]pyridines and heteroaryl substituted pyrrolo[2,3-b]pyrimidines that modulate the activity of Janus kinases and are useful in the treatment of diseases related to activity of Janus kinases including, for example, immune-related diseases, skin disorders, myeloid proliferative disorders, cancer, and other diseases.

  本发明提供了杂环取代的吡咯并[2,3-b]吡啶和杂环取代的吡咯并[2,3-b]嘧啶，可以调节雅努斯激酶的活性，并且在治疗与雅努斯激酶活性相关的疾病中具有用处，例如免疫相关疾病、皮肤疾病、髓增生性疾病、癌症和其他疾病。
• Alpha-hydroxy sulfonate aldehydes, germicidal compositions containing the alpha-hydroxy sulfonate aldehydes, or mixtures of alpha-hydroxy sulfonate aldehydes and phthalaldehydes, and methods of using the compounds or compositions for disinfection or sterilization
  申请人：Zhu C. Peter

  公开号：US20050171201A1

  公开（公告）日：2005-08-04

  Disclosed herein are α-Hydroxy sulfonate aldehydes and synthesis methods therefor. Germicidal compositions including the α-hydroxy sulfonate aldehydes, are also disclosed. In one aspect, a germicidal composition may include a diluent, and a germicidally effective amount of a water-soluble germicidal compound including an aldehyde group and an α-hydroxy sulfonate group. The water-soluble compound may have a solubility of at least 5 (w/v) % in water. In a further aspect, the compound may include 1-hydroxy-3-oxo-2-phenyl-propane-1-sulfonic acid salt, (2-formyl-phenyl)-hydroxy-methane sulfonic acid salt, 1-hydroxy-2-(4-methanesulfonyl-2-nitro-phenyl)-3-oxo-propane-1-sulfonic acid salt, 2-bromo-1-hydroxy-3-oxo-propane-1-sulfonic acid salt, 2-chloro-1-hydroxy-3-oxo-propane-1-sulfonic acid salt, 2-(1-formyl-2-hydroxy-2-sulfo-ethyl)-isonicotinic acid salt, 2-benzooxazol-2-yl-1-hydroxy-3-oxo-propane-1-sulfonic acid salt, or 1-hydroxy-2-(4-methoxy-phenyl)-3-oxo-propane-1-sulfonic acid salt. Germicidal compositions including a mixture of an α-hydroxy sulfonate aldehyde and one or more phthalaldehydes, such as phthalaldehyde, isophthalaldehyde, terephthalaldehyde, or a combination thereof, are also disclosed. Methods of using the compounds or compositions for killing bacteria, disinfection, or sterilization, are also disclosed.

  本文披露了α-羟基磺酸醛及其合成方法。还披露了包括α-羟基磺酸醛的杀菌组合物。在一个方面，杀菌组合物可能包括稀释剂，以及包括醛基和α-羟基磺酸基团的水溶性杀菌化合物的有效量。这种水溶性化合物在水中的溶解度可能至少为5（w/v）％。在另一个方面，该化合物可能包括1-羟基-3-氧代-2-苯基-丙烷-1-磺酸盐，（2-甲酰基-苯基）-羟基-甲烷磺酸盐，1-羟基-2-(4-甲磺酰基-2-硝基苯基)-3-氧代-丙烷-1-磺酸盐，2-溴-1-羟基-3-氧代-丙烷-1-磺酸盐，2-氯-1-羟基-3-氧代-丙烷-1-磺酸盐，2-(1-甲酰基-2-羟基-2-磺基乙基)-异烟酸盐，2-苯并噁唑-2-基-1-羟基-3-氧代-丙烷-1-磺酸盐，或1-羟基-2-(4-甲氧基苯基)-3-氧代-丙烷-1-磺酸盐。还披露了包括α-羟基磺酸醛和一种或多种邻苯二甲醛的混合物的杀菌组合物，如邻苯二甲醛、异苯二甲醛、对苯二甲醛，或其组合物。还披露了使用这些化合物或组合物用于杀灭细菌、消毒或灭菌的方法。
• Germicidal compositions containing halogenated phthalaldehyes, and methods of using such compositions for disinfection or sterilization
  申请人：Zhu C. Peter

  公开号：US20050171215A1

  公开（公告）日：2005-08-04

  Germicidal compositions including a diluent, and a germicidal compound having the formula: wherein X is a halogen, and methods of using such compositions for killing bacteria, disinfection, or sterilization are disclosed. In one aspect, the composition may include a germicidally effective amount of the compound. For example, the composition may include an amount of the compound that is effective to kill at least 1×10 6 Mycobacterium terrae bacteria in contact with the composition in less than one hour with a bacteria suspension test at a temperature of 20° C. In another aspect, the compound may have a staining property that is less than that of phthalaldehyde.

  包括稀释剂的杀菌组合物，以及具有以下化学式的杀菌化合物：其中X是卤素，并公开了使用这种组合物用于杀灭细菌、消毒或灭菌的方法。在一个方面，该组合物可能包括化合物的杀菌有效量。例如，该组合物可能包括一定量的化合物，能够在与该组合物接触的情况下，在20°C的温度下，在不到一个小时的时间内杀死至少1×106土壤分枝杆菌，通过细菌悬浮测试。在另一个方面，该化合物可能具有比邻苯二甲醛更低的染色性能。
• Germicidal compositions containing phenylmalonaldehyde-type compounds, or mixtures of phenylmalonaldehyde-type compounds and phthalaldehydes, and methods of using such compositions for disinfection or sterilization
  申请人：Zhu C. Peter

  公开号：US20050171121A1

  公开（公告）日：2005-08-04

  Germicidal compositions containing phenylmalonaldehyde-type compounds, or mixtures of phenylmalonaldehyde-type compounds and phthalaldehydes, and methods of using such compositions for killing bacteria, disinfection, or sterilization, are disclosed. In one aspect, a germicidal composition may include a diluent, and a germicidal compound having the formula: wherein Ar is an aryl group that is selected from the group consisting of phenyl, 4-pyrimidinyl, and 2-(2-nitro-3-formyl-phenyl). In a further aspect, the composition may also include a germicidal efficacy enhancer such as isophthalaldehyde or a combination of isophthalaldehyde and terephthalaldehyde.

  揭示了含有苯基马隆醛类化合物或苯基马隆醛类化合物与邻苯二醛的混合物的杀菌组合物，以及使用这种组合物用于杀灭细菌、消毒或灭菌的方法。在一个方面，一种杀菌组合物可能包括一种稀释剂和一种具有以下结构式的杀菌化合物：其中 Ar 是从苯基、4-嘧啶基和2-(2-硝基-3-甲酰基苯基)等组成的芳基。在另一个方面，该组合物还可以包括一种杀菌效果增强剂，例如异苯二醛或异苯二醛与对苯二醛的组合物。
• Germicidal compositions containing phthalaldehyde mixtures and methods of using such compositions for disinfection or sterilization
  申请人：Ethicon, Inc.

  公开号：EP1559435A1

  公开（公告）日：2005-08-03

  Germicidal compositions including a phthalaldehyde and methods of using such compositions for killing bacteria, disinfection, or sterilization, are disclosed. In one aspect, a germicidal composition may include a diluent, a germicidal compound, such as phthalaldehyde, and an amount of isophthalaldehyde to enhance the germicidal efficacy of the germicidal compound. In the case of phthalaldehyde, the composition may have a staining property that is less than a staining property of a composition consisting essentially of phthalaldehyde diluted to the same concentration. In another aspect, the composition may further include an amount of terephthalaldehyde to enhance the germicidal efficacy of the phthalaldehyde. In yet another aspect, a germicidal composition may include a diluent, phthalaldehyde, and a material such as isophthalaldehyde, terephthalaldehyde, or a combination of isophthalaldehyde and terephthalaldehyde, in order to reduce a staining property of the phthalaldehyde.

  本发明涉及一种包括邻苯二甲醛的杀菌组合物及其用于杀菌、消毒或灭菌的方法。在一方面，一种杀菌组合物可以包括一种稀释剂、一种杀菌化合物（如邻苯二甲醛）以及一定量的异邻苯二甲醛，以增强杀菌化合物的杀菌效果。在邻苯二甲醛的情况下，该组合物的染色性质可能小于仅由邻苯二甲醛稀释到相同浓度的组合物的染色性质。在另一方面，该组合物还可以进一步包括一定量的对苯二甲醛，以增强邻苯二甲醛的杀菌效果。在另一方面，一种杀菌组合物可以包括一种稀释剂、邻苯二甲醛以及一种材料（如异邻苯二甲醛、对苯二甲醛或异邻苯二甲醛和对苯二甲醛的组合物），以减少邻苯二甲醛的染色性质。