2-苄基苯甲醇 | 1586-00-1

• 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-苄基苯甲醇
• 中文别名: 2-苄基苄醇
• 英文名称: 2-(benzyl)benzyl alcohol
• 英文别名: 2-Benzylbenzyl alcohol；(2-benzylphenyl)methanol
• CAS: 1586-00-1
• 化学式: C₁₄H₁₄O
• mdl: MFCD00004627
• 分子量: 198.265
• InChiKey: GTKWHQWJTVWORA-UHFFFAOYSA-N

物化性质

• 熔点：
  37-41 °C
• 沸点：
  154 °C (1 mmHg)
• 密度：
  1.0074 (rough estimate)
• 稳定性/保质期：
  与强氧化剂反应。

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 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
• 储存条件：
  密封保存，应储存在阴凉干燥的仓库中。

SDS

Name:	O-Benzylbenzyl Alcohol 97% Material Safety Data Sheet
Synonym:	None known
CAS:	1586-00-1

Section 1 - Chemical Product MSDS Name:O-Benzylbenzyl Alcohol 97% Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1586-00-1	O-benzylbenzyl Alcohol	97	216-442-4

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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. 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. 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# 1586-00-1: 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: Liquid
Color: clear yellow
Odor: alcohol-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 154 deg C @ 1.00mm Hg
Freezing/Melting Point: Not available.
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: C14H14O
Molecular Weight: 198.26

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
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# 1586-00-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
O-benzylbenzyl Alcohol - 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# 1586-00-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1586-00-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1586-00-1 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：

  2-苄基苯甲醇 在 aluminum oxide 、 sodium hydroxide 、 pyridinium chlorochromate 作用下， 以 1,4-二氧六环 、 乙醇 、 正戊烷 为溶剂， 反应 4.33h， 生成 苄基甲苯
  参考文献：
  名称：

  Guth, Michael; Kirmse, Wolfgang, Acta Chemica Scandinavica, 1992, vol. 46, # 7, p. 606 - 613

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲基二苯甲酮 在 chromium(VI) oxide 、 盐酸 、 lithium aluminium tetrahydride 、 硫酸 、 溶剂黄146 、 汞 、 锌 作用下， 以 乙醚 为溶剂， 生成 2-苄基苯甲醇
  参考文献：
  名称：

  Chemistry and Stereochemistry of Benzyl-Benzyl Interactions in MH+ Ions of Dibenzyl Esters upon Chemical Ionization and Collision-induced Dissociation Conditions

  摘要：

  Isobutane chemical ionization mass spectra of dibenzyl esters of a wide variety of aliphatic, olefinic, alicyclic and aromatic dicarboxylic acids exhibit abundant m/z 181 C14H13+ ions, indicating a highly general rearrangement process involving the formation of a new bond between the two benzyl groups. An extensive collision-induced dissociation and deuterium labeling study suggested that these ions are an almost equimolar mixture of isomeric alpha-o-tolylbenzyl, alpha-p-tolylbenzyl and p-benzylbenzyl cation structures, and this composition is identical for all the diesters examined This structural assignment of the C14H13+ ions suggests a mechanistic pathway for their generation, based on the formation of the new bond between tbe benzyl methylene group of the protonated benzoxycarbonyl and the phenyl ring of the otter ester moiety via pi- (and/or ion-neutral) and a-complexes. Stereoisomeric diesters show an unusual steric effect: trans-isomers give rise to much more abundant C14H13+ ions than the cis counterparts, This behavior is explained by stabilized proton-bridged structures of the MH+ ions of the cis-isomers. (C) 1997 by John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1096-9888(199705)32:5<515::aid-jms504>3.0.co;2-b
• 作为试剂：
  描述：

  罗丹宁 、 对羟基苯甲醛 、 偶氮二甲酸二乙酯 在 双氧水 、 sodium acetate 、 三苯基膦 作用下， 以 四氢呋喃 、 4-[(2-benzylphenyl)methoxy]benzaldehyde 、 乙醚 、 正己烷 、 二氯甲烷 、 2-苄基苯甲醇 、 溶剂黄146 为溶剂， 以5.39 g (87%)的产率得到5-[[4-[(2-benzylphenyl)methoxy]phenyl]methylene]-2-thioxo-4-thiazolidinone
  参考文献：
  名称：

  Benzylidene rhodanines

  摘要：

  本发明提供了一种新型的苄亚胺硫代缩苹果酸，它们作为治疗或预防与β-淀粉样肽相关疾病的药物很有用。本发明还提供了治疗或预防阿尔茨海默病的方法，该方法包括向需要的哺乳动物施用有效量的本发明的一种或多种苄亚胺硫代缩苹果酸。

  公开号：

  US05747517A1

文献信息

• [EN] N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INHIBITORS<br/>[FR] CARBOXAMIDES N-PYRAZOLYL EN TANT QU'INHIBITEURS DU CANAL CRAC
  申请人：GLAXO GROUP LTD

  公开号：WO2010122089A1

  公开（公告）日：2010-10-28

  The present invention relates to amide compounds, processes for their preparation, pharmaceutical compositions containing these compounds and to their use in the treatment of disorders, conditions or disorders such as allergic disorders, inflammatory disorders and disorders of the immune system.

  本发明涉及酰胺化合物，其制备方法，含有这些化合物的药物组合物，以及它们在治疗过敏性疾病、炎症性疾病和免疫系统疾病等疾病、状况或障碍中的应用。
• A novel synthesis of (di)-benzazocinones via an endocyclic N-acyliminium ion cyclisation
  作者：Frank D. King、Abil E. Aliev、Stephen Caddick、D. A. Tocher

  DOI：10.1039/c0ob00559b

  日期：——

  The triflic acid-mediated endocyclic N-acyliminium ion cyclisation provides a facile synthesis of (di)-benzazocinones. On reduction of the 10-phenyl derivative, an unusually non-polar tertiary alkylamine was obtained.

  三氟甲磺酸介导的环内N-酰亚胺离子环化反应提供了一种简便合成（二）苯并吖啶酮的方法。将10-苯基衍生物还原后，获得了一个异常非极性的三烷基胺。
• Substituted tricyclics
  申请人：Eli Lilly and Company

  公开号：US06177440B1

  公开（公告）日：2001-01-23

  A class of novel tricyclics is disclosed together with the use of such compounds for inhibiting sPLA2 mediated release of fatty acids for treatment of conditions such as septic shock.

  一类新型三环化合物被披露，以及利用这类化合物抑制sPLA2介导的脂肪酸释放，用于治疗诸如感染性休克等疾病。
• [EN] TRIAZOLOPYRIDINE INHIBITORS OF MYELOPEROXIDASE<br/>[FR] INHIBITEURS, À BASE DE TRIAZOLOPYRIDINE, DE LA MYÉLOPEROXYDASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017040449A1

  公开（公告）日：2017-03-09

  The present invention provides compounds of Formula (I): wherein A is as defined in the specification, and compositions comprising any of such novel compounds. These compounds are myeloperoxidase (MPO) inhibitors and/or eosinophil peroxidase (EPX) inhibitors, which may be used as medicaments.

  本发明提供了化合物的结构式（I）：其中A如规范中定义，并包括任何此类新化合物的组合物。这些化合物是髓过氧化物酶（MPO）抑制剂和/或嗜酸性粒细胞过氧化物酶（EPX）抑制剂，可用作药物。
• Silicon-Based Cross-Coupling Reagent and Production Method of Organic Compound Using the Same
  申请人：Nakao Yoshiaki

  公开号：US20090069577A1

  公开（公告）日：2009-03-12

  In one embodiment of the present invention, a silicon-based cross-coupling reagent is disclosed which is a highly stable tetraorganosilicon compound allowing for a cross-coupling reaction under mild reaction conditions without using fluoride ions, transition metal promoter, or strong bases, and the residue of the silicon reagent can be recovered and reused. The silicon-based cross-coupling reagent is a silicon compound in which an o-hydroxymethylphenyl group is connected to a silicon atom for intramolecular activation.

  在本发明的一个实施例中，揭示了一种基于硅的交叉偶联试剂，它是一种高度稳定的四有机硅化合物，允许在温和的反应条件下进行交叉偶联反应，而无需使用氟离子、过渡金属促进剂或强碱，并且可以回收和重复使用硅试剂的残留物。这种基于硅的交叉偶联试剂是一种硅化合物，其中一个 o-羟甲基苯基基团连接到硅原子以进行分子内活化。

表征谱图