2-氟-3-甲基苯甲基溴 | 151412-12-3

• 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-氟-3-甲基苯甲基溴
• 中文别名: 1-(溴甲基)-2-氟-3-甲基苯
• 英文名称: 2-fluoro-3-methylbenzyl bromide
• 英文别名: 1-(bromomethyl)-2-fluoro-3-methylbenzene
• CAS: 151412-12-3
• 化学式: C₈H₈BrF
• 分子量: 203.054
• InChiKey: DCGWFNZSJBIAKE-UHFFFAOYSA-N

物化性质

• 沸点：
  142 °C (40 mmHg)
• 密度：
  1.456±0.06 g/cm3(Predicted)
• 闪点：
  105-106°C/10mm

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 危险类别码：
  R34
• 危险品运输编号：
  UN 1760
• 海关编码：
  2903999090
• 包装等级：
  III
• 危险类别：
  8
• 安全说明：
  S26,S36/37/39,S45
• 储存条件：
  存放在室温、干燥且密封的环境中。

SDS

Name:	2-Fluoro-3-methylbenzyl bromide Material Safety Data Sheet
Synonym:	None
CAS:	151412-12-3

Section 1 - Chemical Product MSDS Name:2-Fluoro-3-methylbenzyl bromide Material Safety Data Sheet
Synonym:None

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
151412-12-3	2-Fluoro-3-methylbenzyl bromide	100	unlisted

Hazard Symbols: C
Risk Phrases: 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears). May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. Inhalation may be fatal as a result of spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. May cause systemic effects. May cause burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting.
Chronic:
Effects may be delayed.

---

Section 4 - FIRST AID MEASURES
Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Treat symptomatically and supportively.

---

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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Discard contaminated shoes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

---

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# 151412-12-3: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 107 - 109 deg C @ 15 mmHg
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: C8H8BrF
Molecular Weight: 203.06

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, bases, alcohols, amines, steel.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas, hydrogen bromide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 151412-12-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Fluoro-3-methylbenzyl bromide - 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
Shipping Name: CORROSIVE LIQUID, N.O.S.*
Hazard Class: 8
UN Number: 1760
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing group:

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 151412-12-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 151412-12-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 151412-12-3 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-氟-3-甲基苯甲基溴 在 正丁基锂 、 二异丙胺 、 水 、 氯化铵 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 3.58h， 以18%的产率得到N-benzyl-2-(2-fluoro-3-methyl-benzyl)-morpholin-3-one
  参考文献：
  名称：

  WO2006/77025

  摘要：

  公开号：
• 作为产物：
  描述：

  2,6-二甲基氟苯 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 sodium sulfite 作用下， 以 四氯化碳 、 水 为溶剂， 反应 12.0h， 生成 2-氟-3-甲基苯甲基溴
  参考文献：
  名称：

  2-卤代-N-Ms-芳基胺与苄基卤化物/磺酸盐的钯催化级联反应合成菲啶

  摘要：

  已经描述了容易获得的 2-卤代-N-Ms-芳基胺（Ms = 甲磺酰基）和苄基卤化物/磺酸盐之间的有效钯催化亲核取代/C-H 活化/芳构化级联反应。以一锅法以中等至高产率 (37–86%) 合成了多种菲啶。值得注意的是，该方法为菲啶的合成提供了一种直接、简便的方法。通过成功进行克级制备进一步证实了实用性。

  DOI：

  10.1002/ejoc.201601608

文献信息

• [EN] INTRACELLULAR RECEPTOR MODULATOR COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS MODULATEURS DE RÉCEPTEURS INTRACELLULAIRES ET PROCÉDÉS DE PRODUCTION ET D'UTILISATION DE CEUX-CI
  申请人：LIGAND PHARM INC

  公开号：WO2006019716A1

  公开（公告）日：2006-02-23

  This invention relates to compounds of Formula I, II or III with the definitions of R1-R10 according to claim 1 that bind to intracellular receptors and/or modulate activity of intracellular receptors, and to methods for making and using such compounds.

  这项发明涉及具有根据权利要求1中R1-R10的定义的化合物I、II或III，这些化合物与细胞内受体结合和/或调节细胞内受体活性，并涉及制备和使用这类化合物的方法。
• Novel phenyl-substituted imidazolidines, process for preparation thereof, medicaments comprising said compounds and use thereof
  申请人：JAEHNE Gerhard

  公开号：US20110178134A1

  公开（公告）日：2011-07-21

  The invention relates to compounds of formula (I) wherein the groups have stated meanings, and to their physiologically compatible salts. Said compounds are suitable, for example, as anti-obesity drugs and for treating cardiometabolic syndrome.

  本发明涉及具有所述意义的公式（I）的化合物，以及它们的生理相容性盐。所述化合物适用于例如作为抗肥胖药物和治疗心血管代谢综合征。
• [EN] ADAMANTYL PYRROLIDIN-2-ONE DERIVATIVES AS 11-BETA HYDROXYSTEROID DEHYDROGENASE INHIBITORS<br/>[FR] UTILISATION DE DERIVES D'ADAMANTYLE PYRROLIDIN-2-ONE COMME INHIBITEURS DE LA 11-BETA-HYDROXYSTEROIDE DESHYDROGENASE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2005108361A1

  公开（公告）日：2005-11-17

  The N-oxide forms, the pharmaceutically acceptable addition salts and the stereochemically isomeric forms thereof, wherein n is 1 or 2; M represents a direct bond or a C1-3alkyl linker optionally substituted with one or two substituents selected from C1-4alkyl, C1-3alkyloxy-C1-4alkyl-, hydroxy-C1-4alkyl-, hydroxy, C1-3alkyloxy- or phenyl-C1-4alkyl-; R1 and R2 each independently represent hydrogen, halo, cyano, hydroxy, Cl-4alkyl optionally substituted with halo, C1-4alkyloxy- optionally substituted with one or where possible two or three substituents selected from hydroxy, Ar1 and halo ; R3 represents hydrogen, halo, C1-4alkyl, C1-4alkyloxy-, cyano or hydroxy; R4 represents hydrogen, halo, Cl-4alkyl, hydroxy, cyano or C1-4alkyloxy- optionally substituted with one or where possible two or three substituents selected from hydroxy and halo; R5 represents hydrogen, C1-4alkyl or Ar2-C1-4alkyl-; R6 represents hydrogen, hydroxy, halo, C1-4alkyl or C1-4alkyoxy-; R7 represents hydrogen or R7 and R5 taken together with the carbon atom to which they are attached from a -C2-alkyl- linker; Ar1 and Ar2 each independently represent phenyl or naphtyl wherein said phenyl and naphtyl are optionally substituted with C1-4alkyl, C1-4alkyloxy-, or phenyl-C1-4alkyl.

  N-氧化物形式，药学上可接受的加合盐及其立体化异构体形式，其中n为1或2；M代表直接键或C1-3烷基连接物，可选地取代为从C1-4烷基、C1-3烷氧基-C1-4烷基、羟基-C1-4烷基、羟基、C1-3烷氧基或苯基-C1-4烷基中选择的一个或两个取代基；R1和R2各自独立地代表氢、卤素、氰基、羟基、Cl-4烷基，可选地取代为卤素、C1-4烷氧基，可选地取代为从羟基、Ar1和卤素中选择的一个或多个取代基；R3代表氢、卤素、C1-4烷基、C1-4烷氧基、氰基或羟基；R4代表氢、卤素、Cl-4烷基、羟基、氰基或C1-4烷氧基，可选地取代为从羟基和卤素中选择的一个或多个取代基；R5代表氢、C1-4烷基或Ar2-C1-4烷基；R6代表氢、羟基、卤素、C1-4烷基或C1-4烷氧基；R7代表氢或R7和R5一起与它们连接的碳原子形成-C2-烷基连接物；Ar1和Ar2各自独立地代表苯或萘基，其中所述苯和萘基可选地取代为C1-4烷基、C1-4烷氧基或苯基-C1-4烷基。
• Novel 1,3-Disubstituted 8-(1-benzyl-1<i>H</i>-pyrazol-4-yl) Xanthines:  High Affinity and Selective A_2B Adenosine Receptor Antagonists
  作者：Rao V. Kalla、Elfatih Elzein、Thao Perry、Xiaofen Li、Venkata Palle、Vaibhav Varkhedkar、Arthur Gimbel、Tennig Maa、Dewan Zeng、Jeff Zablocki

  DOI：10.1021/jm051268+

  日期：2006.6.1

  analogues, the smaller 1,3-dialkyl groups (methyl and ethyl) increased the A(2B) AdoR binding selectivity of the xanthine derivatives while retaining the affinity. However, the larger 1,3-dialkyl groups (isobutyl and butyl) resulted in a decrease in both A(2B) AdoR affinity and selectivity. This final SAR optimization led to the discovery of 1,3-dimethyl derivative 60, 8-(1-(3-(trifluoromethyl) benzyl)-1H-pyrazol-4-yl)-1

  腺苷已被建议在哮喘患者中诱导支气管高反应性，据信这是A（2B）腺苷受体（AdoR）介导的途径。我们假设选择性的高亲和力A（2B）AdoR拮抗剂可能在哮喘的治疗中提供治疗益处。为了确定一种高亲和力，选择性的A（2B）AdoR拮抗剂，我们合成了8-（C-4-吡唑基）黄嘌呤。化合物22 8-（1H-吡唑-4-基）-1,3-二丙基黄嘌呤是N-1未取代的吡唑衍生物，对A（2B）具有良好的结合亲和力（K（i）= 9 nM） AdoR，但与A（1）AdoR相比只有2倍的选择性。在N-1-吡唑的22位引入苄基导致19，其具有中等选择性。SAR研究的最初重点是制备19的取代苄基衍生物，因为相对于19，相应的苯基，苯乙基和苯丙基衍生物显示出A（2B）AdoR亲和力和选择性降低。苯环上的首选取代如在33和36中分别在19中，C 1包含一个吸电子基团，特别是F或CF（3），在保持对A（2B）AdoR的亲和力的同时
• INHIBITORS OF STEAROYL-COA DESATURASE
  申请人：Gillespie Paul

  公开号：US20090149466A1

  公开（公告）日：2009-06-11

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, obesity.

  提供以下式(I)化合物： 以及药用可接受的盐，其中取代基如说明书中所披露。这些化合物以及包含它们的药物组合物可用于治疗诸如肥胖等疾病。

表征谱图