3-溴 甲基苄基 醇 | 82072-22-8

• 物质功能分类: 医药中间体
• 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-溴 甲基苄基 醇
• 中文别名: 3-溴甲基苯甲醇；3-溴甲基苄基醇；(3-(溴甲基)苯基)甲醇；3-溴甲基苄醇
• 英文名称: (3-(bromomethyl)phenyl)methanol
• 英文别名: 3-(bromomethyl)benzyl alcohol；3-hydroxymethylbenzyl bromide；[3-(bromomethyl)phenyl]methanol
• CAS: 82072-22-8
• 化学式: C₈H₉BrO
• 分子量: 201.063
• InChiKey: JQZKOBFRLUVZLO-UHFFFAOYSA-N

物化性质

• 沸点：
  286.0±20.0 °C(Predicted)
• 密度：
  1.514±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2906299090
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P260,P261,P264,P270,P272,P273,P280,P301+P310+P330+P331,P303+P361+P353+P310,P304+P340+P310,P305+P351+P338+P310,P333+P313,P363,P391,P405,P501
• 危险品运输编号：
  3261
• 危险性描述：
  H302,H314,H317,H400
• 储存条件：
  2-8°C，惰性气体

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromomethylbenzyl alcohol
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Bromomethylbenzyl alcohol
CAS number: 82072-22-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels, under −20◦C.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H9BrO
Molecular weight: 201.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途

3-溴甲基苄基醇可用作医药合成中间体。

危险处理

若吸入3-溴甲基苄基醇，请将患者移至空气新鲜处；如皮肤接触，应脱去污染衣物，并用肥皂水及清水彻底清洗皮肤，如有不适，请就医；如眼睛接触到此物质，应分开眼睑，用流动清水或生理盐水冲洗，并立即就医；若误食，请立即漱口，禁止催吐，并尽快就医。

反应信息

• 作为反应物：
  描述：

  3-溴 甲基苄基 醇 在 二乙胺基三氟化硫 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以61%的产率得到1-(bromomethyl)-3-(fluoromethyl)benzene
  参考文献：
  名称：

  [ 18 F] FABABA 的放射合成、体外和初步生物学评估，这是一种基于 PET 示踪剂的新型 ASCT-2 抑制剂。

  摘要：

  介绍 肿瘤的代谢改变使得通过正电子发射断层扫描显示后者成为可能，从而实现诊断并提供代谢信息。丙氨酸丝氨酸半胱氨酸转运蛋白 2 (ASCT-2) 是谷氨酰胺的主要转运蛋白，在多种肿瘤中上调。因此，针对这种转运蛋白的良好正电子发射示踪剂将具有重大价值。因此，本研究的目的是开发一种氟 18 标记的 V-9302 类似物，它是最有效的 ASCT-2 抑制剂之一。方法 通过相应苄基溴的亲核取代，用氟 18 标记前体。在 PC-3 和 F98 细胞系中用 [3 H] 谷氨酰胺对冷参考产品进行体外测定，以确定对人和大鼠丙氨酸丝氨酸半胱氨酸转运蛋白 2 的亲和力。为了评估示踪剂的潜力，在前列腺癌的小鼠异种移植模型中获取了动态 μPET 图像。结果 示踪剂可以以 3.66 ± 1.90 % 的整体非衰减校正产率合成。体外实验显示 PC-3 和 F98 细胞的抑制剂常数 Ki 分别为 90 μM 和 125 μM。PC-3

  DOI：

  10.1002/jlcr.3863
• 作为产物：
  描述：

  3-溴甲基苯甲酸 在 二异丁基氢化铝 作用下， 生成 3-溴 甲基苄基 醇
  参考文献：
  名称：

  “半不稳定的”钳型配合物的亲核去配位和亲电再生：形成不带有稳定pi受体的阴离子二烷基，二芳基和二氢化物Pt（II）配合物。

  摘要：

  基于新型“长臂”半不稳定PCN型配体C6H4 [CH2P（tBu）2]（CH2）2N（CH3）2的新型阴离子二烷基，二芳基和二氢化铂（II）配合物，通式为Li + [Pt （PCN）（R）2]-（R = Me（4），Ph（6）和H（9））是通过[Pt（PCN）（R）]配合物（从相应的氯化物获得）与由于螯合环的打开，相当于RLi。基于其他金属的烷基化剂产生的稳定性较差。这些阴离子d8络合物虽然没有稳定的pi受体，但具有热稳定性。它们的特征在于1H，31P [1H]，13C和7Li NMR光谱；配合物9的特征还在于单晶X射线晶体学，表明Li +离子与开放胺臂的氮原子和相邻分子（H-Li = 2.15 A）的氢化物配体（反应为P原子）配位，从而形成二聚结构。配合物4和9显示出高的亲核反应性，在其上可生成钳状配合物。4与水，甲基碘和碘苯的反应分别生成中性络合物[Pt（PCN）（CH3）]（3）和甲

  DOI：

  10.1002/chem.200400514

文献信息

• Substituted alkylamine derivatives
  申请人：Banyu Pharmaceutical Co., Ltd.

  公开号：US05234946A1

  公开（公告）日：1993-08-10

  The substituted alkylamine derivatives represented by formula (I) ##STR1## wherein R.sup.1 represents (a) substituted or unsubstituted C.sub.2-6 alkenyl group, (b) substituted or unsubstituted C.sub.3-6 cycloalkenyl group, (c) substituted or unsubstituted C.sub.2-6 alkynyl group, (d) substituted or unsubstituted aryl group, (e) substituted or unsubstituted heterocyclic group, (f) fused heterocyclic group which may be substituted, or (g) group represented by the formula Ru.sup.11 -Ar wherein R.sup.11 is a heterocyclic group and Ar is a 5- or 6-membered aromatic ring which may contain a hetero N, O or S atom, and which may be substituted; ##STR2## represents a 5- or 6-membered aromatic ring which may contain a hetero N, O or S atom, and may be substituted by R.sup.7, X and Y are linking groups, R.sup.2 is H or lower alkyl, R.sup.3 is hydrogen, lower alkyl, lower alkenyl, lower alkynyl or lower cycloalkyl, R.sup.4 and R.sup.5 are independently hydrogen or halogen atoms, R.sup.6 represents (a) substituted or unsubstituted acyclic hydrocarbon group which may be unsaturated, (b) substituted or unsubstituted cycloalkyl group, or (c) substituted or unsubstituted phenyl group, or non-toxic salts thereof. (E)-N-(6-6-dimethyl-2-hepten-4-ynyl)-N-ethyl-3-[4-(3-thienyl)-2-thienyl-me thyloxy]benzylamine hydrochloride is a representative example. The substituted alkylamine derivatives are useful as pharmaceuticals, particularly for the treatment and prevention of hypercholesterolemia, hyperlipemia and arteriosclerosis.

  根据您的要求，以下是公式(I)所代表的取代烷基胺衍生物的中文翻译： “式中，R1 代表（a）取代或未取代的C2-6烯基团，（b）取代或未取代的C3-6环烯基团，（c）取代或未取代的C2-6炔基团，（d）取代或未取代的芳基团，（e）取代或未取代的杂环团，（f）可能被取代的融合杂环团，或（g）由公式Ru11-Ar表示的团，其中R11是杂环团，Ar是5或6成员的芳香环，其中可能含有杂N、O或S原子，并且可能被取代；##STR2##代表一个5或6成员的芳香环，其中可能含有杂N、O或S原子，并且可能被R7、X和Y是连接基团，R2是H或低级烷基，R3是氢、低级烷基、低级烯基、低级炔基或低级环烷基，R4和R5是独立的是氢或卤素原子，R6代表（a）可能是不饱和的取代或未取代的链状烃基团，（b）取代或未取代的环烷基团，或（c）取代或未取代的苯基团，或其非毒性的盐。以下是一个代表性的例子：(E)-N-(6-6-二甲基-2-庚烯-4-炔基)-N-乙基-3-[4-(3-噻吩基)-2-噻吩基甲氧基]苄胺盐酸盐。这些取代烷基胺衍生物作为药物很有用，特别适用于治疗和预防高胆固醇血症、高脂血症和动脉粥样硬化。”
• [EN] IRAK INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS D'IRAK ET LEURS UTILISATION
  申请人：NIMBUS IRIS INC

  公开号：WO2012097013A1

  公开（公告）日：2012-07-19

  The present invention relates to compounds and methods useful for inhibiting one or more interleukin-l receptor-associated kinases ("IRAK"). In some embodiments, a provided compound inhibits IRAK-1 and IRAK-4. The invention also provides pharmaceutically acceptable compositions comprising compounds of the present invention and methods of using said compositions in the treatment of various disorders.

  本发明涉及化合物和方法，用于抑制一个或多个白细胞介素-1受体相关激酶（"IRAK"）。在某些实施例中，所提供的化合物抑制IRAK-1和IRAK-4。该发明还提供了包括本发明化合物的药学上可接受的组合物，以及使用所述组合物治疗各种疾病的方法。
• MATRIX METALLOPROTEINASE (MMP) INHIBITORS AND METHODS OF USE THEREOF
  申请人：Foresee Pharmaceuticals Co., Ltd.

  公开号：US20190352288A1

  公开（公告）日：2019-11-21

  Hydantoin based compounds useful as inhibitors of matrix metalloproteinases (MMPs), particularly macrophage elastase (MMP-12) are described. Also described are related compositions and methods of using the compounds to inhibit MMP-12 and treat diseases mediated by MMP-12, such as asthma, chronic obstructive pulmonary disease (COPD), emphysema, acute lung injury, idiopathic pulmonary fibrosis (IPF), sarcoidosis, systemic sclerosis, liver fibrosis, nonalcoholic steatohepatitis (NASH), arthritis, cancer, heart disease, inflammatory bowel disease (IBD), acute kidney injury (AKI), chronic kidney disease (CKD), Alport syndrome, and nephritis.

  基于海达通的化合物对基质金属蛋白酶（MMPs）有抑制作用，尤其是巨噬细胞弹性蛋白酶（MMP-12）。本文还描述了相关的组合物及使用这些化合物抑制MMP-12和治疗由MMP-12介导的疾病的方法，如哮喘、慢性阻塞性肺病（COPD）、肺气肿、急性肺损伤、特发性肺纤维化（IPF）、结节病、系统性硬化病、肝纤维化、非酒精性脂肪肝炎（NASH）、关节炎、癌症、心脏病、炎症性肠病（IBD）、急性肾损伤（AKI）、慢性肾病（CKD）、阿尔波特综合症和肾炎。
• Esters of monic acid A useful as antibacterial and antimycoplasmal agents
  申请人：Beecham Group Limited

  公开号：US04389410A1

  公开（公告）日：1983-06-21

  Compounds of formula (II): ##STR1## wherein R is C.sub.1-20 alkyl; C.sub.3-8 cycloalkyl; C.sub.3-20 alkenyl; aralkyl; cycloalkylalkyl; heterocyclyl or heterocyclylalkyl; each being substituted with formyl; ##STR2## have activity against human and veterinary bacteria and mycoplasma. They may be produced by conventional methods and are used in conventional formulations.

  公式（II）的化合物：##STR1## 其中R是C.sub.1-20烷基；C.sub.3-8环烷基；C.sub.3-20烯基；芳烷基；环烷基烷基；杂环基或杂环基烷基；每个都带有甲酰基；##STR2## 对人类和兽医细菌及支原体具有活性。它们可以通过常规方法生产，并用于常规配方中。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。