3,5-二异丙基邻羟基苯甲酸 | 2215-21-6

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酸
• 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: 3,5-二异丙基邻羟基苯甲酸
• 中文别名: 3,5-二异丙基水杨酸
• 英文名称: 3,5-diisopropylsalicylic acid
• 英文别名: 2-hydroxy-3,5-diisopropyl benzoic acid；2-hydroxy-3,5-diisopropylbenzoic acid；3,5-diisopropyl-2-hydroxybenzoic acid；2-hydroxy-3,5-diisopropylbenzoic；3,5-di-iso-propyl salicylic acid；2-hydroxy-3,5-di(propan-2-yl)benzoic acid
• CAS: 2215-21-6
• 化学式: C₁₃H₁₈O₃
• mdl: MFCD00008884
• 分子量: 222.284
• InChiKey: XUFUYOGWFZSHGE-UHFFFAOYSA-N

物化性质

• 熔点：
  113-115 °C (lit.)
• 沸点：
  303.46°C (rough estimate)
• 密度：
  1.1205 (rough estimate)
• 溶解度：
  易溶于有机溶剂。
• 稳定性/保质期：
  避免让氧化物直接接触。

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• TSCA：
  Yes
• 危险品标志：
  Xi
• 安全说明：
  S22,S26,S37/39
• 危险类别码：
  R36/37
• WGK Germany：
  3
• 海关编码：
  2918290000
• 危险品运输编号：
  NONH for all modes of transport
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H319,H335
• 储存条件：
  请将容器密封后，存放在干燥、阴凉处。

SDS

Name:	3 5-Diisopropylsalicylic Acid 98% Material Safety Data Sheet
Synonym:	Benzoic Acid, 2-Hydroxy-3,5-Bis(1-Methylethyl)-
CAS:	2215-21-6

Section 1 - Chemical Product MSDS Name:3 5-Diisopropylsalicylic Acid 98% Material Safety Data Sheet
Synonym:Benzoic Acid, 2-Hydroxy-3,5-Bis(1-Methylethyl)-

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2215-21-6	Benzoic Acid, 2-Hydroxy-3,5-Bis(1-Meth	98	218-677-8

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

---

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
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# 2215-21-6: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: beige to gray
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 117.00 - 119.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C13H18O3
Molecular Weight: 222.28

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2215-21-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzoic Acid, 2-Hydroxy-3,5-Bis(1-Methylethyl)- - 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
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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 2215-21-6: No information available.
Canada
CAS# 2215-21-6 is listed on Canada's NDSL List.
CAS# 2215-21-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2215-21-6 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,5-二异丙基邻羟基苯甲酸 在 草酰氯 、 N,N-二甲基甲酰胺 、 氨 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以40%的产率得到2-hydroxy-3,5-di(propan-2-yl)benzamide
  参考文献：
  名称：

  [EN] SUBSTITUTED FUROCHROMENE COMPOUNDS OF ANTIINFLAMMATORY ACTION
  [FR] COMPOSES DE FUROCHROMENE SUBSTITUES A ACTION ANTI-INFLAMMATOIRE

  摘要：

  本发明涉及公式（I）的新化合物，包括所有立体异构体和互变异构体，以及其药用可接受盐和溶剂合物，用于预防和治疗人类的哮喘和其他炎症性疾病和/或情况的过程和反应中间体，以及它们的使用。

  公开号：

  WO2005010006A1
• 作为产物：
  描述：

  水杨酸 在 异丙醇 、 硫酸 作用下， 反应 6.0h， 以to give 2-hydroxy-3,5-diisopropyl benzoic acid (m.p. 113°-116°C) in 40% yield的产率得到3,5-二异丙基邻羟基苯甲酸
  参考文献：
  名称：

  Hydrazide salts

  摘要：

  具有通式##SPC1##的化合物，其中R.sup.1，R.sup.2，R.sup.3和R.sup.4可以相同也可以不同，代表氢，具有1至20个碳原子的直链或支链烷基基团，具有7至20个碳原子的芳基烷基基团，可以被一个或多个具有1至4个碳原子的烷基基团取代，或者可以是以下类型之一：##SPC2## 其中R.sup.5和R.sup.6分别是氢原子或甲基基团，每个R代表R.sup.1，R.sup.2，R.sup.3和R.sup.4的其他基团，具有2至20个碳原子的烯基基团；具有5至12个碳原子的环烷基基团，可以被一个或多个具有1至4个碳原子的烷基基团取代；具有6至10个碳原子的芳基基团；具有7至12个碳原子的烷基芳基基团；具有2或3个碳原子的烷基基团和环己烯基环可能包含一个甲基基团作为取代基的环己基烷基基团；具有2或3个碳原子的烯基环己基基团，其中烯基基团具有2或3个碳原子，环己基环也可能包含一个甲基基团作为取代基；或者是一个-OR.sup.7基团，其中R.sup.7代表具有1至20个碳原子的烷基基团，具有5至12个碳原子的环烷基基团，可以选择一个或多个具有1至4个碳原子的烷基基团取代，具有6至10个碳原子的芳基基团，或具有3至20个碳原子的烯基基团；或者任意两个相邻的基团R.sup.1，R.sup.2，R.sup.3和R.sup.4可以连接在一起形成一个芳基环，该芳基环可以被一个或多个具有1至20个碳原子的烷基基团取代；X代表阴离子；n是X的价，该化合物对于从水溶液中提取金属是有用的。

  公开号：

  US03932505A1

文献信息

• [EN] NICOTINE SALTS, CO-CRYSTALS, AND SALT CO-CRYSTAL COMPLEXES<br/>[FR] SELS, CO-CRISTAUX, ET COMPLEXES DE CO-CRISTAUX DE SELS DE NICOTINE
  申请人：REYNOLDS TOBACCO CO R

  公开号：WO2015183801A1

  公开（公告）日：2015-12-03

  The invention provides certain nicotine salts, co-crystals, and salt co-crystals and provides novel polymorphic forms of certain nicotine salts. In particular, nicotine salts with mucic acid, 3,5-dihydroxybenzoic acid, and 2,3-dihydroxybenzoic acid, and crystalline polymorphic forms of nicotine 4-acetamidobenzoate, nicotine gentisate, and nicotine 1-hydroxy-2-naphthoate are described. The invention further provides methods of preparation and characterization of such nicotine salts, co-crystals, and salt co-crystals and polymorphic forms thereof. In addition, tobacco products, including smoking articles, smokeless tobacco products, and electronic smoking articles comprising nicotine salts, co-crystals, and/or salt co-crystals are also provided.

  该发明提供了某些尼古丁盐、共晶和盐共晶，并提供了某些尼古丁盐的新颖多形态形式。具体来说，描述了与粘酸、3,5-二羟基苯甲酸和2,3-二羟基苯甲酸结合的尼古丁盐，以及尼古丁4-乙酰氨基苯甲酸、尼古丁吉替酸和尼古丁1-羟基-2-萘酸的结晶多形态形式。该发明还提供了制备和表征这些尼古丁盐、共晶和盐共晶以及其多形态形式的方法。此外，还提供了含有尼古丁盐、共晶和/或盐共晶的烟草制品，包括吸烟物品、无烟烟草制品和电子吸烟物品。
• [EN] CHROMENE DERIVATIVES AND USE THEREOF AS HIF HYDROXYLASE ACTIVITY INHIBITORS<br/>[FR] DÉRIVÉS DE CHROMÈNE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ACTIVITÉ DE L'HYDROXYLASE HIF
  申请人：FIBROGEN INC

  公开号：WO2009100250A1

  公开（公告）日：2009-08-13

  The present invention relates to novel compounds of formula (I), methods, and compositions capable of decreasing HIF hydroxylase activity, thereby increasing the stability and/or activity of hypoxia inducible factor (HIF).

  本发明涉及公式（I）的新化合物，以及能够降低HIF羟化酶活性的方法和组合物，从而增加缺氧诱导因子（HIF）的稳定性和/或活性。
• Benzimidazolidinone derivatives as muscarinic agents
  申请人：——

  公开号：US20030100545A1

  公开（公告）日：2003-05-29

  Benzimidazolidinone derivative compounds, which increase acetylcholine signaling or effect in the brain, and highly selective muscarinic agonists, particularly for the M 1 and/or M 4 receptor subtypes, pharmaceutical compositions comprising the same, as well as methods of treating psychosis using these compounds are disclosed.

  苯并咪唑啉酮衍生物化合物，可增加乙酰胆碱在大脑中的信号传导或作用，并且高度选择性的肌碱受体激动剂，特别是针对M1和/或M4受体亚型，还公开了包含这些化合物的药物组合物，以及使用这些化合物治疗精神病的方法。
• Hexameric Organotincarboxylates with Cyclic and Drum Structures
  作者：Ganesan Prabusankar、Ramaswamy Murugavel

  DOI：10.1021/om049584u

  日期：2004.11.1

  (1H, 13C, and 119Sn) spectroscopy. The molecular structure of 1 determined by single-crystal X-ray diffraction studies reveals a rare cyclic hexameric structure. The tin atoms are pentacoordinated with distorted trigonal-bipyramidal geometry. Complex 2 is also a hexameric cluster, but existing in a more common drum-like structure where the tin centers are hexacoordinated.

  3,5-二异丙基水杨酸（DIPSA）与[ n苯中的Bu 2 Sn（O）]进行除水处理，生成锡氧烷[ nBu 2 Sn（3,5- iPr 2 C 6 H 2（O）（COO））] 6（1），而DIPSA与[ nBuSn（O）（OH）]导致[ nBuSn（O）（3,5- iPr 2 C 6 H 2（OH）（COO））] 6（2）。这些新产品已通过元素分析和EI-MS，IR和NMR（1 H，13 C和119 Sn）光谱进行了表征。通过单晶X射线衍射研究确定的分子结构1揭示了一种罕见的环状六聚体结构。锡原子以扭曲的三角双锥体几何形状五配位。配合物2也是六聚体簇，但以锡中心为六配位的更常见的鼓状结构存在。
• Metal complexes of alkylating agents. IV. Complexes of melphalan and chlorambucil
  作者：Melvin D. Joesten、Ethel L. Krasney、Jamie B. Neidert

  DOI：10.1016/s0020-1693(00)80557-5

  日期：1989.5

  Abstract Complexes of melphalan (mel) and chlorambucil (cam) that have been synthesized include Cu(mel)2(H2O)2, Cu(sal-mel)(sal) where sal-mel is the Schiff base formed from salicylic acid and melphalan, Pt(cyc)2(mel)2 where cyc is cyclohexylamine, (H3C)2Au(mel), and Cu2(cam)4.

  摘要已合成的美法仑（mel）和苯丁酸氮芥（cam）的配合物包括Cu（mel）2（H2O）2，Cu（sal-mel）（sal），其中sal-mel是由水杨酸和美法仑形成的席夫碱。 ，Pt（cyc）2（mel）2，其中cyc是环己胺，（H3C）2Au（mel）和Cu2（cam）4。

表征谱图