2-氰基-5-甲氧基苯甲酸 | 179028-65-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-氰基-5-甲氧基苯甲酸
• 英文名称: 2-Cyano-5-methoxybenzoic Acid
• CAS: 179028-65-0
• 化学式: C₉H₇NO₃
• 分子量: 177.159
• InChiKey: GIVYSLAWUDQJKC-UHFFFAOYSA-N

物化性质

• 熔点：
  218-220°C
• 沸点：
  397.2±27.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  70.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	2-Cyano-5-methoxybenzoic acid 97% Material Safety Data Sheet
Synonym:
CAS:	179028-65-0

Section 1 - Chemical Product MSDS Name:2-Cyano-5-methoxybenzoic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
179028-65-0	2-Cyano-5-methoxybenzoic acid	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes 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:
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.
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:
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# 179028-65-0: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 218 - 220 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: C9H7NO3
Molecular Weight: 177.16

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Bases, oxidizing agents, reducing agents.
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# 179028-65-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Cyano-5-methoxybenzoic acid - 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.
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 36/37 Wear suitable protective clothing and
gloves.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 179028-65-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 179028-65-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 179028-65-0 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：

  草酰氯 、 2-氰基-5-甲氧基苯甲酸 、 5-甲氧基-2-硝基苯甲酸 以 N,N-二甲基甲酰胺 为溶剂， 生成 5-甲氧基-2-硝基苯甲酰氯
  参考文献：
  名称：

  3-(3-aryloxyphenyl)-1-(substituted methyl)-s-triazine-2,4,6-oxo or

  摘要：

  提供一种具有结构式 I 的 3-(3-芳氧基苯基)-1-(取代甲基)-s-三嗪-2,4,6-酮或硫代三嗪化合物。进一步提供了一种包含该化合物的组合物和方法，用于控制不良植物物种。

  公开号：

  US05519133A1
• 作为产物：
  描述：

  2-氰基-5-甲氧基苯甲酸甲酯 在 lithium hydroxide 、 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 5.0h， 生成 2-氰基-5-甲氧基苯甲酸
  参考文献：
  名称：

  WO2007/56210

  摘要：

  公开号：

文献信息

• Nitrogen-containing bicyclic compounds and drugs containing the same as the active ingredient
  申请人：Ohhata Akira

  公开号：US20050222138A1

  公开（公告）日：2005-10-06

  A nitrogen-containing bicyclic compound of formula (I) or a pharmaceutically acceptable salt thereof (wherein the symbols have the same meanings as described in the specification). The compound of formula (I) has an inhibitory activity against PDE7 and it is useful for the prevention and/or treatment of various diseases, i.e. autoimmune diseases (ulcerative colitis, Crohn's disease, rheumatism, psoriasis, multiple sclerosis, collagenosis, etc.), inflammatory diseases (obstructive pulmonary disease, sepsis, pancreatitis, sarcoidosis, nephritis, hepatitis, enteritis, etc.), allergic diseases (asthma, allergic rhinitis, allergic conjunctivitis, seasonal conjunctivitis, atopic dermatitis, etc.), rejection of organ transplants, serious graft versus host disease (GVHD), diabetic disease, osteoporosis, bone fracture, restenosis, atherosclerosis, obesity, ischemic reperfusion injury, depression, Parkinson's disease, dementia, leukemia, etc.

  化学式（I）的含氮双环化合物或其药用盐（其中符号的含义与说明书中描述的相同）。 化合物的化学式（I）具有对PDE7的抑制活性，对于预防和/或治疗各种疾病非常有用，即自身免疫性疾病（溃疡性结肠炎、克罗恩病、风湿病、牛皮癣、多发性硬化症、结缔组织病等）、炎症性疾病（慢性阻塞性肺病、败血症、胰腺炎、结节病、肾炎、肝炎、肠炎等）、过敏性疾病（哮喘、过敏性鼻炎、过敏性结膜炎、季节性结膜炎、特应性皮炎等）、器官移植排斥、严重移植物抗宿主病（GVHD）、糖尿病、骨质疏松症、骨折、再狭窄、动脉粥样硬化、肥胖症、缺血再灌注损伤、抑郁症、帕金森病、痴呆症、白血病等。
• Novel spirosuccinimides as aldose reductase inhibitors and
  申请人：American Home Products Corp.

  公开号：US04900739A1

  公开（公告）日：1990-02-13

  This invention relates to novel spirosuccinimide derivatives, to the processes for their preparation, to methods for using the compounds, and to pharmaceutical preparations thereof. The compounds have pharmaceutical properties which render them beneficial for the treatment of diabetes mellitus and associated conditions.

  这项发明涉及新型螺环琥酰亚胺衍生物，其制备方法，化合物的使用方法以及其药物制剂。这些化合物具有药理特性，使它们对于治疗糖尿病及相关症状具有益处。
• New compounds
  申请人：AstraZeneca AB and NPS Pharmaceuticals, Inc.

  公开号：US20040106607A1

  公开（公告）日：2004-06-03

  The present invention relates to new compounds of formula I, 1 wherein P, Q, X 1 , X 2 , X 3 , X 4 , X 5 , R, R 1 , R 2 , R 3 , R 4 , R 5 , G, M 1 , M 2 , M 3 , m and n, are defined as in formula I, a process for their preparation and new intermediates prepared therein, pharmaceutical formulations containing said compounds and to the use of said compounds in therapy.

  本发明涉及公式I的新化合物，其中P、Q、X1、X2、X3、X4、X5、R、R1、R2、R3、R4、R5、G、M1、M2、M3、m和n在公式I中定义，以及其制备过程和其中制备的新中间体，含有所述化合物的药物配方以及在治疗中使用所述化合物的用途。
• Diphenylmethane Derivatives as Inhibitors of Leukotriene Biosynthesis
  申请人：Armstrong Helen M.

  公开号：US20090258885A1

  公开（公告）日：2009-10-15

  The instant invention provides compounds of Formula I which are 5-lipoxygenase activating protein inhibitors. Compounds of Formula I are useful as anti-atherosclerotic, anti-asthmatic, anti-allergic, anti-inflammatory, and cytoprotective agents.

  本发明提供了公式I的化合物，这些化合物是5-脂氧合酶活化蛋白抑制剂。公式I的化合物可用作抗动脉粥样硬化、抗哮喘、抗过敏、抗炎和细胞保护剂。
• Compounds
  申请人：AstraZeneca AB

  公开号：US07074809B2

  公开（公告）日：2006-07-11

  The present invention relates to new compounds of formula I, wherein P, Q, X1, X2, X3, X4, X5, R, R1, R2, R3, R4, R5, G, M1, M2, M3, m and n, are defined as in formula I, a process for their preparation and new intermediates prepared therein, pharmaceutical formulations containing said compounds and to the use of said compounds in therapy.

  本发明涉及公式I的新化合物，其中P、Q、X1、X2、X3、X4、X5、R、R1、R2、R3、R4、R5、G、M1、M2、M3、m和n的定义如公式I所示，以及其制备过程和制备其中的新中间体，含有所述化合物的制药配方以及所述化合物在治疗中的应用。