2,5-二甲基苯甲醇 | 53957-33-8

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香醇
• 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: 2,5-二甲基苯甲醇
• 中文别名: 2,5-二甲基苄醇；2,5-二甲基苯甲基醇
• 英文名称: 2,5-dimethylbenzyl alcohol
• 英文别名: 2,5-Dimethyl-benzylalkohol；(2,5-dimethylphenyl)methanol；2,5-Dimethyl-hydroxymethyl benzene
• CAS: 53957-33-8
• 化学式: C₉H₁₂O
• 分子量: 136.194
• InChiKey: LEBQTCCCNMTXSF-UHFFFAOYSA-N

物化性质

• 熔点：
  40-42°C
• 沸点：
  232-234 °C
• 密度：
  1,011 g/cm3
• 闪点：
  107 °C
• 溶解度：
  很难混溶。
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2906299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存于阴凉干燥处

SDS

Name:	2 5-Dimethylbenzyl alcohol 98% Material Safety Data Sheet
Synonym:
CAS:	53957-33-8

Section 1 - Chemical Product MSDS Name:2 5-Dimethylbenzyl alcohol 98% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
53957-33-8	2,5-Dimethylbenzyl alcohol	98	258-888-2

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

---

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.

---

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 immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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:

---

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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal.
Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. 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.

---

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# 53957-33-8: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 232.0 - 234.0 deg C @ 760.00m
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 107 deg C ( 224.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H12O
Molecular Weight: 136.19

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Acids, acid chlorides, acid anhydrides, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 53957-33-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,5-Dimethylbenzyl alcohol - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

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.

---

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# 53957-33-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 53957-33-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 53957-33-8 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,5-二甲基苯甲醇 在 sodium peroxide 作用下， 以 乙醚 、 氯仿 、 水 为溶剂， 反应 4.5h， 生成 di(2,5-dimethylbenzyl) peroxydicarbonate
  参考文献：
  名称：

  Etlis, I.V.; Fomin, V.A.; Nozrina, F.D., Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, # 11.1, p. 2010 - 2015

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-dimethyl-benzoic acid-(N-methyl-anilide) 在 四氢呋喃 、 lithium aluminium tetrahydride 作用下， 生成 2,5-二甲基苯甲醇
  参考文献：
  名称：

  Weygand; Mitgau, Chemische Berichte, 1955, vol. 88, p. 301,307

  摘要：

  DOI：

文献信息

• Aluminum Monohydride Catalyzed Selective Hydroboration of Carbonyl Compounds
  作者：Vineet Kumar Jakhar、Milan Kr. Barman、Sharanappa Nembenna

  DOI：10.1021/acs.orglett.6b02310

  日期：2016.9.16

  The well-defined aluminum monohydride compound [(2,4,6-Me3-C6H2)NC(Me)}2(Me)(H)]AlH·(NMe2Et) (1) catalyzes hydroboration of a wide range of aldehydes and ketones under mild reaction conditions. Moreover, compound 1 displayed chemoselective hydroboration of aldehydes over ketones at rt.

  定义明确的一氢化铝化合物[（2,4,6-Me 3 -C 6 H 2）NC（Me）} 2（Me）（H）] AlH·（NMe 2 Et）（1）催化氢硼化在温和的反应条件下可提供多种醛和酮。此外，化合物1在室温下显示出醛对酮的化学选择性氢硼化。
• Method of treating cancer
  申请人：——

  公开号：US20030220241A1

  公开（公告）日：2003-11-27

  The present invention relates to methods of treating cancer using a combination of a compound which is a PSA conjugate and a compound which is a inhibitor of prenyl-protein transferase, which methods comprise administering to said mammal, either sequentially in any order or simultaneously, amounts of at least two therapeutic agents selected from a group consisting of a compound which is a PSA conjugate and a compound which is a inhibitor of prenyl-protein transferase. The invention also relates to methods of preparing such compositions.

  本发明涉及使用一种PSA共轭物和一种前脂蛋白转移酶抑制剂的组合治疗癌症的方法，该方法包括向所述哺乳动物施用来自以下组中选择的至少两种治疗剂的量，所述组包括一种PSA共轭物和一种前脂蛋白转移酶抑制剂，所述治疗剂可以顺序给药或同时给药。该发明还涉及制备这种组合物的方法。
• SUBSTITUTED QUINAZOLINES AS FUNGICIDES
  申请人：Quaranta Laura

  公开号：US20120129875A1

  公开（公告）日：2012-05-24

  The present invention relates to a compound of formula (I) wherein the substituents have the definitions as defined in claim 1 or a salt or a N-oxide thereof, their use and methods for the control and/or prevention of microbial infection, particularly fungal infection, in plants and to processes for the preparation of these compounds.

  本发明涉及一种具有如权利要求1中定义的取代基定义的化合物的公式(I)，或其盐或N-氧化物，它们的用途以及用于控制和/或预防植物中微生物感染，特别是真菌感染的方法，以及制备这些化合物的方法。
• [EN] COMPOUNDS USEFUL AS KINASE INHIBITORS<br/>[FR] COMPOSÉS UTILISÉS COMME INHIBITEURS DE KINASE
  申请人：REDX PHARMA PLC

  公开号：WO2017103611A1

  公开（公告）日：2017-06-22

  This invention relates to novel compounds. The compounds of the invention are tyrosine kinase inhibitors. Specifically, the compounds of the invention are useful as inhibitors of Bruton's tyrosine kinase (BTK).The invention also contemplates the use of the compounds for treating conditions treatable by the inhibition of Bruton's tyrosine kinase, for example cancer, lymphoma, leukemia and immunological diseases.

  这项发明涉及新颖的化合物。该发明的化合物是酪氨酸激酶抑制剂。具体来说，该发明的化合物可用作布鲁顿氏酪氨酸激酶（BTK）的抑制剂。该发明还考虑了利用这些化合物治疗通过抑制布鲁顿氏酪氨酸激酶可治疗的疾病，例如癌症、淋巴瘤、白血病和免疫性疾病。
• [EN] TRIAZOLONE COMPOUNDS AS PERK INHIBITORS<br/>[FR] COMPOSÉS DE TRIAZOLONE COMME INHIBITEURS DE PERK
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO 2) LTD

  公开号：WO2017046738A1

  公开（公告）日：2017-03-23

  The invention is directed to substituted triazolidinone derivatives. Specifically, the invention is directed to compounds according to Formula I: (I) wherein R1, R2, R3, R4, R5, X, Y, Y1, and Z are as defined herein. The compounds of the invention are inhibitors of PERK and can be useful in the treatment of cancer, pre-cancerous syndromes, as Alzheimer's disease, neuropathic pain, spinal cord injury, traumatic brain injury, ischemic stroke, stroke, Parkinson disease, diabetes, metabolic syndrome, metabolic disorders, Huntington's disease, Creutzfeldt-Jakob Disease, fatal familial insomnia, Gerstmann-Sträussler-Scheinker syndrome, and related prion diseases, amyotrophic lateral sclerosis, progressive supranuclear palsy, myocardial infarction, cardiovascular disease, inflammation, organ fibrosis, chronic and acute diseases of the liver, fatty liver disease, liver steatosis, liver fibrosis, chronic and acute diseases of the lung, lung fibrosis, chronic and acute diseases of the kidney, kidney fibrosis, chronic traumatic encephalopathy (CTE), neurodegeneration, dementias, frontotemporal dementias, tauopathies, Pick's disease, Neimann-Pick's disease, amyloidosis, cognitive impairment, atherosclerosis, ocular diseases, arrhythmias, in organ transplantation and in the transportation of organs for transplantation. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting PERK activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  这项发明涉及取代三唑烷酮衍生物。具体而言，该发明涉及符合以下式(I)的化合物：其中R1、R2、R3、R4、R5、X、Y、Y1和Z如本文所定义。该发明的化合物是PERK的抑制剂，可用于治疗癌症、癌前综合征、阿尔茨海默病、神经病痛、脊髓损伤、创伤性脑损伤、缺血性中风、中风、帕金森病、糖尿病、代谢综合征、代谢紊乱、亨廷顿病、克雅氏病、致命性家族性失眠、格斯特曼-施特劳斯勒-谢因克症候群及相关朊蛋白病、肌萎缩侧索硬化、进行性核上性麻痹、心肌梗死、心血管疾病、炎症、器官纤维化、肝脏慢性和急性疾病、脂肪肝病、肝脂肪变性、肝纤维化、肺部慢性和急性疾病、肺纤维化、肾脏慢性和急性疾病、肾脏纤维化、慢性创伤性脑病（CTE）、神经退行性疾病、痴呆症、额颞叶痴呆症、tau蛋白病、皮克氏病、尼曼-皮克氏病、淀粉样变性、认知障碍、动脉粥样硬化、眼部疾病、心律失常、器官移植以及器官移植用途中的运输。因此，该发明进一步涉及包含该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包含该发明化合物的药物组合物抑制PERK活性和治疗相关疾病的方法。

表征谱图