2-溴戊酰氯 | 42768-45-6

• 物质功能分类: 化学试剂 - 有机试剂 - 酰卤
• 分子结构分类: 有机化合物 - 有机卤素化合物 - 酰卤
• 中文名称: 2-溴戊酰氯
• 英文名称: 2-bromopentanoyl chloride
• 英文别名: 2-bromovaleryl chloride
• CAS: 42768-45-6
• 化学式: C₅H₈BrClO
• 分子量: 199.475
• InChiKey: PMUTYIACIXXOGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2915900090

SDS

Name:	2-Bromovaleryl chloride Material Safety Data Sheet
Synonym:	2-Bromopentanoyl chloride; alpha-Bromovaleroyl chloride
CAS:	42768-45-6

Section 1 - Chemical Product MSDS Name:2-Bromovaleryl chloride Material Safety Data Sheet
Synonym:2-Bromopentanoyl chloride; alpha-Bromovaleroyl chloride

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
42768-45-6	2-Bromovaleryl chloride	98	unlisted

Hazard Symbols: C
Risk Phrases: 29 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Contact with water liberates toxic gas. Causes burns.
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears).
Skin:
Harmful if absorbed through the skin. Causes skin burns.
Ingestion:
Harmful if swallowed. Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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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. Use of water will produce irritating and toxic vapors of hydrogen chloride. Hydrochloric acid solutions react with most metals, forming flammable hydrogen gas.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide. DO NOT USE WATER!

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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. Provide ventilation. Do not expose spill to water.

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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. Do not allow water to get into the container because of violent reaction. Do not get in eyes, on skin, or on clothing. Do not breathe vapor or mist.
Storage:
Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area. Store protected from moisture.

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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# 42768-45-6: Personal Protective Equipment Eyes: Wear chemical splash goggles and face shield.
Skin:
Wear appropriate gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
The absence of published exposure limits does not mean that a substance poses no inhalation hazard. If inhalation exposure is likely or if irritation or other symptoms are experienced, wear a NIOSH/MSHA or European Standard EN 149 approved respirator.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear, colorless to pale yellow
Odor: Not available.
pH: acidic
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 115 deg C @ 3 mm 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: C5H8BrClO
Molecular Weight: 199.47

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. Material hydrolyzes in contact with moisture/water releasing toxic and corrosive fumes of hydrogen chloride and aqueous hydrochloric acid.
Conditions to Avoid:
Moisture, excess heat.
Incompatibilities with Other Materials:
Strong bases, metals, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, bromide fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 42768-45-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromovaleryl chloride - 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
Shipping Name: Water-Reactive Liquid, Corrosive, N.O.S.
Hazard Class: 4.3
UN Number: 3129
Packing Group: II
IMO
Shipping Name: Water-Reactive Liquid, Corrosive, N.O.S.
Hazard Class: 4.3
UN Number: 3129
Packing Group: II
RID/ADR
Shipping Name: Water-Reactive Liquid, Corrosive, N.O.S.
Hazard Class: 4.3
UN Number: 3129
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 29 Contact with water liberates toxic gas.
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# 42768-45-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 42768-45-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 42768-45-6 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-溴戊酰氯 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 methyl 2-(phenylthio)pentanoate
  参考文献：
  名称：

  α-苯硫基巴豆酸酯的延伸烯酸酯的烷基化

  摘要：

  描述了由取代的α-苯基硫代丙酮酸酯形成烯酸酯阴离子的条件及其在α-碳原子上的烷基化的条件。

  DOI：

  10.1016/s0040-4039(00)81858-4
• 作为产物：
  描述：

  正戊酸 在 氯化亚砜 、 溴 、 三溴化磷 作用下， 生成 2-溴戊酰氯
  参考文献：
  名称：

  α-苯硫基巴豆酸酯的延伸烯酸酯的烷基化

  摘要：

  描述了由取代的α-苯基硫代丙酮酸酯形成烯酸酯阴离子的条件及其在α-碳原子上的烷基化的条件。

  DOI：

  10.1016/s0040-4039(00)81858-4

文献信息

• NEW PHENYLAZETIDINECARBOXYLATE OR -CARBOXAMIDE COMPOUNDS
  申请人：INVENTIVA

  公开号：US20170066717A1

  公开（公告）日：2017-03-09

  The invention relates to compounds of formula (I). where R, R 1 , R 2 , n, A and Cy have the meanings indicated in the description. The compounds of formula (I) are Nurr-1 modulators.

  这项发明涉及式(I)的化合物。 其中R、R1、R2、n、A和Cy的含义如描述中所示。 式(I)的化合物是Nurr-1调节剂。
• Synthesis of imidazo(4,5-e)(1,4)diazepine and imidazo(4,5-e)(1,4)oxazepine derivatives using caffeidine, a hydrolysis product of caffeine.
  作者：TSUTOMU OHSAKI、TAKEO KURIKI、TAISEI UEDA、JINSAKU SAKAKIBARA、MASAHISA ASANO

  DOI：10.1248/cpb.34.3573

  日期：——

  Synthesis of imidazo[4, 5-e][1, 4]diazepines using caffeidine (1) was studied. Caffeidine was condensed with various α, β-unsaturated carboxylic acid derivatives to give N-(α, β-unsaturated acyl)caffeidines (4). Intramolecular Michael addition of 4 having an electron-withdrawing group at the β-position of the α, β-unsaturated acyl group afforded imidazo[4, 5-e][1, 4]diazepines (5, 6). Compounds of the same type (14) were also prepared by treatment of N-(α-halogenoacyl)caffeidines (13) with EtONa in abs. EtOH. On the other hand, heating of 13 in H2O gave imidazo[4, 5-e][1, 4]oxazepines (15). Compounds 5d, 15b, and 15c showed arterial relaxing activities.

  研究了使用咖啡啶（1）合成咪唑并[4, 5-e][1, 4]二氮杂卓类化合物。咖啡啶与各种α, β-不饱和羧酸衍生物缩合生成N-(α, β-不饱和酰基)咖啡啶（4）。在α, β-不饱和酰基的β位具有吸电子基团的4发生分子内迈克尔加成反应，得到咪唑并[4, 5-e][1, 4]二氮杂卓（5, 6）。通过N-(α-卤代酰基)咖啡啶（13）在无水乙醇中与EtONa处理，也制备了相同类型的化合物（14）。另一方面，将13在水中加热得到咪唑并[4, 5-e][1, 4]氧氮杂卓（15）。化合物5d、15b和15c显示出动脉松弛活性。
• Enantioselective Synthesis of Quaternary α-Amino Acids via <scp>l</scp>-<i>tert</i>-Leucine-Derived Squaramide-Catalyzed Conjugate Addition of α-Nitrocarboxylates to Enones
  作者：Kalisankar Bera、Nishikant S. Satam、Irishi N. N. Namboothiri

  DOI：10.1021/acs.joc.6b00543

  日期：2016.7.1

  Enantioselective Michael addition of tertiary α-nitroesters to β-unsubstituted vinyl ketones has been carried out in the presence of an l-tert-leucine-derived squaramide as organocatalyst. The products, quaternary α-nitroesters, were formed in excellent yield and moderate to good ee’s in most cases. Scale-up of the reaction and synthetic applications of the products, including transformation to representative

  不对称迈克尔加成叔胺α-硝基酯的至β -未取代的乙烯基酮类已经以存在进行了升-叔-亮氨酸衍生squaramide作为有机催化剂。在大多数情况下，季铵α-硝基酯类产品的收率高，中等至良好ee。还证实了反应的放大和产物的合成应用，包括转化为代表性的季α-氨基酸。
• Enantioselective Construction of Tetrasubstituted Stereogenic Carbons through Brønsted Base Catalyzed Michael Reactions: α′-Hydroxy Enones as Key Enoate Equivalent
  作者：Eider Badiola、Béla Fiser、Enrique Gómez-Bengoa、Antonia Mielgo、Iurre Olaizola、Iñaki Urruzuno、Jesús M. García、José M. Odriozola、Jesús Razkin、Mikel Oiarbide、Claudio Palomo

  DOI：10.1021/ja510603w

  日期：2014.12.24

  tetrasubstituted carbon stereocenters in high diastereo- and enantioselectivity in the presence of standard BB catalysts. Experiments show that the α'-oxy ketone moiety plays a key role in the above realizations, as parallel reactions under identical conditions but using the parent α,β-unsaturated ketones or esters instead proceed sluggish and/or with poor stereoselectivity. A series of trivial chemical

  催化和不对称迈克尔反应构成了合成中构建新 CC 键的非常强大的工具，但大多数声称具有高选择性的报告仅限于亲核/亲电化合物类型的某些特定组合，只有少数成功的方法处理了全碳四元立体中心。基于手性双功能 Brønsted 碱 (BB) 催化和使用 α'-氧烯酮作为使迈克尔受体具有矛盾的 H 键受体/供体特征，这是一种尚未报道的双齿烯酸设计元素，为解决这一差距做出了贡献。等价物。发现之前证明具有挑战性的一系列烯醇化羰基化合物（即 α-取代的 2-羟吲哚、氰基酯、恶唑酮、噻唑酮、和 azlactones) 到 α'-氧烯酮可以在标准 BB 催化剂存在下以高非对映选择性和对映选择性提供相应的四取代碳立体中心。实验表明，α'-氧基酮部分在上述实现中起着关键作用，因为在相同条件下进行平行反应，但使用母体 α,β-不饱和酮或酯进行缓慢和/或立体选择性差。对加合物中的酮醇部分进行一系列简单的化学操作可以在非常
• Carboxylic Acid Compounds and Use Thereof
  申请人：Inoue Teruhiko

  公开号：US20070197512A1

  公开（公告）日：2007-08-23

  Provision of a superior URAT1 activity inhibitor effective for the treatment and the like of a pathology involving uric acid, such as hyperuricemia, gouty tophus, acute gouty arthritis, chronic gouty arthritis, gouty kidney, urinary lithiasis, renal dysfunction, coronary heart disease, ischemic cardiac diseases and the like. A URAT1 activity inhibitor containing a compound represented by the following formula [1] or a pharmaceutically acceptable salt thereof, or a solvate thereof as an active ingredient: wherein each symbol is as defined in the specification.

  提供一种优越的URAT1活性抑制剂，用于治疗与尿酸有关的病理，如高尿酸血症、痛风石、急性痛风性关节炎、慢性痛风性关节炎、痛风性肾病、尿路结石、肾功能障碍、冠心病、缺血性心脏病等。 一种包含下式[1]所表示的化合物或其药学上可接受的盐，或其溶剂化合物的URAT1活性抑制剂作为活性成分： 其中每个符号如规范中定义。