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3-氯丙酰氯 | 625-36-5

中文名称
3-氯丙酰氯
中文别名
β-氯丙酰氯;3-氯代丙酰氯
英文名称
2-chloropropionyl chloride
英文别名
3-chloropropionyl chloride;3-chloropropanoyl chloride;chloropropionyl chloride;3-chloropropionic acid chloride
3-氯丙酰氯化学式
CAS
625-36-5
化学式
C3H4Cl2O
mdl
MFCD00000747
分子量
126.97
InChiKey
INUNLMUAPJVRME-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    -32 °C
  • 沸点:
    143-145 °C(lit.)
  • 密度:
    1.33 g/mL at 25 °C(lit.)
  • 闪点:
    146 °F
  • 溶解度:
    可溶于氯仿、乙酸乙酯
  • 保留指数:
    841.9
  • 稳定性/保质期:
    远离氧化物、水分、碱以及活性金属。

计算性质

  • 辛醇/水分配系数(LogP):
    1.3
  • 重原子数:
    6
  • 可旋转键数:
    2
  • 环数:
    0.0
  • sp3杂化的碳原子比例:
    0.666
  • 拓扑面积:
    17.1
  • 氢给体数:
    0
  • 氢受体数:
    1

ADMET

毒理性
  • 副作用
Dermatotoxin - 皮肤烧伤。 Lacrimator (Lachrymator) - 刺激眼睛并引起流泪的物质。 Toxic Pneumonitis - 由于吸入金属烟雾或有毒气体和蒸气引起的肺部炎症。
Dermatotoxin - Skin burns. Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears. Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
毒理性
  • 毒性数据
LC50 (大鼠) = 1000毫克/立方米/1小时
LC50 (rat) = 1,000 mg/m3/1hr
来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

  • TSCA:
    Yes
  • 危险等级:
    6.1
  • 危险品标志:
    T+
  • 安全说明:
    S16,S23,S26,S36/37/39,S38,S45,S8
  • 危险类别码:
    R14,R22,R26,R10,R35,R34
  • WGK Germany:
    1
  • 海关编码:
    29159080
  • 危险品运输编号:
    UN 3390 6.1/PG 1
  • 危险类别:
    6.1
  • RTECS号:
    UC3934000
  • 包装等级:
    I
  • 储存条件:
    应将存放在干燥且充满惰性气体的容器中,并置于阴凉、干燥处。储存地点需上锁,钥匙应由技术专家及其助手保管,以确保安全。避免接触湿气和水分,远离氧化剂和水源,切勿与强碱一同存放。

SDS

SDS:9c2de6d257dccbef1c0a69911bfe7d9f
查看
Name: 3-Chloropropionyl Chloride 98% Material Safety Data Sheet
Synonym: None
CAS: 625-36-5
Section 1 - Chemical Product MSDS Name:3-Chloropropionyl Chloride 98% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
625-36-5 3-CHLOROPROPIONYL CHLORIDE 98 210-890-4
Hazard Symbols: T+ C
Risk Phrases: 10 14 26 35

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Flammable. Reacts violently with water. Very toxic by inhalation.
Causes severe burns.Corrosive.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears).
Skin:
Causes severe burns with delayed tissue destruction.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns.
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. Vapors may cause dizziness or suffocation.
Chronic:
None

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:
Do not induce vomiting. 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:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation.
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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Water Reactive. Material will react with water and may release a flammable and/or toxic gas. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. May ignite or explode on contact with steam or moist air.
Extinguishing Media:
Use dry sand or earth to smother fire. Do NOT use water directly on fire. Use water spray to cool fire-exposed containers. Use foam, dry chemical, or carbon dioxide. Do NOT use straight streams of water.
Contact professional fire-fighters immediately.

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. Do not expose spill to water. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
Handling:
Do not allow water to get into the container because of violent reaction. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing.
Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Use with adequate ventilation. Use only in a chemical fume hood. Discard contaminated shoes. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a cool, dry place. Keep container closed when not in use. Store in a tightly closed container. Keep away from water.
Flammables-area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use explosion-proof ventilation equipment. 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# 625-36-5: 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 minimize contact with skin.
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: clear, colorless
Odor: Stench
pH: Not available.
Vapor Pressure: 10 mbar @ 20 deg C
Viscosity: 1.4 mPas 20 deg C
Boiling Point: 143 - 145 deg C @ 760.00mm Hg
Freezing/Melting Point: -32 deg C
Autoignition Temperature: 490 deg C ( 914.00 deg F)
Flash Point: 30 deg C ( 86.00 deg F)
Explosion Limits, lower: 8.80 vol %
Explosion Limits, upper: 20.20 vol %
Decomposition Temperature: 30 deg C
Solubility in water:
Specific Gravity/Density: 1.3300g/cm3
Molecular Formula: C3H4Cl2O
Molecular Weight: 126.97

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Combines vigorously or explosively with water.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Acids, oxidizing materials, water.
Hazardous Decomposition Products:
Hydrogen chloride, phosgene, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 625-36-5 unlisted.
LD50/LC50:
Not available.
Not available.
Carcinogenicity:
3-CHLOROPROPIONYL CHLORIDE - 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: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.*
Hazard Class: 6.1 (8)
UN Number: 2927
Packing Group: II
IMO
Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.
Hazard Class: 6.1 (8)
UN Number: 2927
Packing Group: II
RID/ADR
Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2927
Packing group: II

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T+ C
Risk Phrases:
R 10 Flammable.
R 14 Reacts violently with water.
R 26 Very toxic by inhalation.
R 35 Causes severe burns.
Safety Phrases:
S 8 Keep container dry.
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 33 Take precautionary measures against static
discharges.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 38 In case of insufficient ventilation, wear
suitable respiratory equipment.
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# 625-36-5: 1
Canada
CAS# 625-36-5 is listed on Canada's NDSL List.
CAS# 625-36-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 625-36-5 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A



制备方法与用途

化学性质
这是一种浅黄色液体。其沸点为144℃,在82℃时的蒸气压为13.6kPa,相对密度为1.3307(13/4℃),折光率为1.4549,闪点为61℃。它易溶于乙醇、乙醚和氯仿,并且微溶于水。

用途
3-氯丙酰氯是一种广泛应用于有机合成的精细医药化工中间体,是合成2,3-二氢-1-茚酮、L-肌肽、度洛西汀、茚虫威等关键化合物的重要原料。它主要应用于医药化工领域。

生产方法
该物质由丙酸与硫酰氯和亚硫酰氯反应制备而成。具体步骤为:将59.2g丙酸、54.0g硫酰氯和61.6g四氯化碳混合,再加入0.5g过氧化苯甲酰。在避光条件下回流1.5小时直至不再有气体逸出。随后添加过量的亚硫酰氯190.4g并继续回流4小时。接着常压蒸除溶剂、过量的亚硫酰氯及丙酰氯,然后减压分馏得到产物。收集在51-54℃(13.3kPa)的馏分为2-氯丙酰氯,在81-84℃(13.3kPa)的馏分为3-氯丙酰氯,分别占总量的45%和55%,总产率为75%。

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    3-氯丙酰氯 在 sulfonamide 作用下, 以 环丁砜 为溶剂, 反应 3.0h, 以81%的产率得到β-氯丙腈
    参考文献:
    名称:
    由酰基氯有效地一锅合成腈
    摘要:
    在环丁砜中于120°C用磺酰胺处理脂肪族,芳香族以及杂环酰氯3小时,可以高产率生产相应的腈。
    DOI:
    10.1016/s0040-4039(00)87144-0
  • 作为产物:
    描述:
    丙烯酸光气 作用下, 以 N,N-二甲基甲酰胺 为溶剂, 反应 40.0h, 生成 3-氯丙酰氯
    参考文献:
    名称:
    STABILIZED ISOCYANATE GROUP-CONTAINING ETHYLENICALLY UNSATURATED COMPOUND
    摘要:
    本发明的一个目的是通过防止乙烯不饱和化合物中异氰酸酯基团的聚合、多聚反应和变色反应来提高其稳定性。本发明涉及一种用于含有异氰酸酯基团的乙烯不饱和化合物的稳定化组合物,包括:一种含有异氰酸酯基团和乙烯不饱和基团的乙烯不饱和化合物(A),其分子中包含一个或多个异氰酸酯基团和一个或多个乙烯不饱和基团;以及一种稳定剂(B),它是一种化合物,其中化合物(A)中的乙烯不饱和基团中的至少一个被取代为可能具有取代基的烷基卤素基团或氨基烷基基团。
    公开号:
    US20130317252A1
  • 作为试剂:
    参考文献:
    名称:
    [EN] NAPHTHYRIDINE DERIVATIVES AS POTASSIUM CHANNEL MODULATORS
    [FR] DÉRIVÉS DE NAPHTYRIDINE EN TANT QUE MODULATEURS DE CANAUX POTASSIQUES
    摘要:
    这项发明提供了化合物的结构式(I),其中W和Z分别为CH或N,其他取代基在此定义。这些化合物是钾通道调节剂。该发明还提供了一种包含药用载体或赋形剂以及以下至少一种成分的组合物:结构式(I)的化合物的药用有效量;结构式(I)的化合物的药用可接受盐;结构式(I)的化合物的药用可接受酯。该发明还提供了一种预防或治疗受钾通道活性影响的疾病或疾病的方法,包括向需要的患者施用结构式(I)的化合物或其盐或酯或溶剂的治疗有效量。
    公开号:
    WO2009018466A1
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文献信息

  • Synthesis and Biological Evaluation of Novel L-Homoserine Lactone Analogs as Quorum Sensing Inhibitors of <i>Pseudomonas aeruginosa</i>
    作者:Haoyue Liu、Qianhong Gong、Chunying Luo、Yongxi Liang、Xiaoyan Kong、Chunli Wu、Pengxia Feng、Qing Wang、Hui Zhang、M.A. Wireko
    DOI:10.1248/cpb.c19-00359
    日期:2019.10.1
    series of novel L-homoserine lactone analogs and evaluated their in vitro quorum sensing (QS) inhibitory activity against two biomonitor strains, Chromobacterium violaceum CV026 and Pseudomonas aeruginosa PAO1. Studies of the structure-activity relationships of the set of L-homoserine lactone analogs indicated that phenylurea-containing N-dithiocarbamated homoserine lactones are more potent than (Z)-
    在这项研究中,我们合成了四个系列的新型L-高丝氨酸内酯类似物,并评估了它们对两种生物监控株紫罗兰色杆菌CV026和铜绿假单胞菌PAO1的体外群体感应(QS)抑制活性。对一组L-高丝氨酸内酯类似物的构效关系的研究表明,含苯脲的N-二硫代氨基甲酰高丝氨酸内酯比(Z)-4-溴-5-(溴亚甲基)-2(5H)-呋喃酮更有效(C30),生物膜形成的阳性对照。特别是,与C30相比,QS抑制剂11f显着降低了毒力因子(花青素,弹性蛋白酶和鼠李糖脂)的产生,成群运动,生物膜的形成以及受PAO1 QS系统调节的QS相关基因的mRNA水平。
  • [EN] PROCESS FOR THE PREPARATION OF 1-[(3R)-3-[4-AMINO-3-(4-PHENOXYPHENVL)-1H- PVRAZOLO[3,4-D]PYRINIIDIN-1-Y1]-1-PIPERIDINVL]-2-PROPEN-1-ONE AND ITS POLYMORPHS THEREOF<br/>[FR] PROCÉDÉ DE PRÉPARATION DE 1-[(3R)-3-[4-AMINO-3-(4-PHÉNOXYPHÉNYL)-1H- PYRAZOLO[3,4-D]PYRINIIDIN-1-Y1]-1-PIPÉRIDINYL]-2-PROPÈN-1-ONE ET DE SES POLYMORPHES
    申请人:MSN LABORATORIES PRIVATE LTD
    公开号:WO2016170545A1
    公开(公告)日:2016-10-27
    The present invention relates to an improved process for the preparation of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)- 1 H-pyrazolo[3,4-d]pyrimidin- 1 -yl]- 1 -piperidin yl]-2-propen-1-one compound of formula- 1 and its polymorphs thereof, which is represented by the following structural formula:
    本发明涉及一种改进的制备1-[(3R)-3-[4-氨基-3-(4-苯氧基苯基)-1H-吡唑并[3,4-d]嘧啶-1-基]-1-哌啶基]-2-丙烯-1-酮化合物及其多晶形式的方法,其由以下结构式表示:
  • Npy antagonists, preparation and uses
    申请人:Botez Iuliana
    公开号:US20090233910A1
    公开(公告)日:2009-09-17
    The present invention concerns novel compounds, their preparation and their uses, therapeutic uses in particular. More specifically it concerns derivative compounds having at least two aromatic cycles, their preparation and their uses, in particular in the area of human or animal health. These compounds have an affinity for the biological receptors of neuropeptide Y, NPY, present in the central and peripheral nervous systems. The compounds of the invention are preferably NPY antagonists, and more particularly antagonists of sub-type NPY Y1, and can therefore be used for the therapeutic or prophylactic treatment of any disorder involving NPY. The present invention also concerns pharmaceutical compositions containing said compounds, their preparation and their uses, as well as treatment methods using said compounds.
    本发明涉及新颖化合物,它们的制备和用途,特别是在治疗方面的用途。更具体地说,它涉及至少具有两个芳香环的衍生化合物,它们的制备和用途,特别是在人类或动物健康领域。这些化合物对存在于中枢和外周神经系统中的神经肽Y(NPY)的生物受体具有亲和力。本发明的化合物优选为NPY拮抗剂,更具体地说是NPY Y1亚型的拮抗剂,因此可用于治疗或预防涉及NPY的任何疾病。本发明还涉及含有所述化合物的药物组合物,其制备和用途,以及使用所述化合物的治疗方法。
  • 一种靶向EGFR蛋白降解的化合物及其制备方法和应用
    申请人:浙江工业大学
    公开号:CN110204532B
    公开(公告)日:2022-03-08
    本发明公开了一种具有下式所示结构靶向EGFR蛋白降解的化合物或其药学上可接受的盐,式中,R为C1~C6烷基,m为1~7的整数,n为1~6的整数。本发明还公开了上述化合物的制备方法以及包括该化合物或其药学上可接受的盐与药学上可接受的载体的药物组合物以及该药物化合物制成的制剂。该类化合物表现出了优异的EGFR降解作用且具有良好的抗肿瘤活性,因此,本发明还公开了所述化合物在制备预防或/和治疗癌症中的应用,在医疗领域具有巨大的应用前景。
  • アルドステロン合成酵素阻害剤
    申请人:日本メジフィジックス株式会社
    公开号:JP2015110563A
    公开(公告)日:2015-06-18
    【課題】CYP11B1に対しCYP11B2への選択性を高めた新規のメトミデート誘導体化合物を提供する。【解決手段】本発明は、所定の一般式で表される化合物は又はその塩である。【選択図】なし
    提供一种增强对CYP11B1选择性转向CYP11B2的新型甲状腺酮诱导体化合物。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
hnmr
mass
cnmr
ir
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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