3-(3-氯苯基)丙醛 | 136415-83-3

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香醛(含缩醛,半缩醛)
• 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-(3-氯苯基)丙醛
• 中文别名: 3-(3-氯苯)丙醛；3-(3-氯苯基)-丙醛
• 英文名称: 3-(3-chlorophenyl)propanal
• 英文别名: 3-(3-chloro-phenyl)-propionaldehyde；3-(3-Chlorophenyl)propionaldehyde
• CAS: 136415-83-3
• 化学式: C₉H₉ClO
• 分子量: 168.623
• InChiKey: GAMNINPBAOTMLA-UHFFFAOYSA-N

物化性质

• 密度：
  1.145 g/mL at 25 °C
• 闪点：
  >110℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S39
• 危险类别码：
  R22,R37/38,R41
• WGK Germany：
  3
• 海关编码：
  2913000090
• 储存条件：
  -20℃

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 3-(3-Chlorophenyl)propionaldehyde
CAS-No. : 136415-83-3
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Oral (Category 4)
Skin irritation (Category 2)
Serious eye damage (Category 1)
Skin sensitization (Category 1)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed. Irritating to respiratory system and skin. Risk of serious damage to eyes.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H302 Harmful if swallowed.
H315 Causes skin irritation.
H317 May cause an allergic skin reaction.
H318 Causes serious eye damage.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ eye protection/ face protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
R37/38 Irritating to respiratory system and skin.
R41 Risk of serious damage to eyes.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S39 Wear eye/face protection.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C9H9ClO
Molecular Weight : 168,62 g/mol
Component Concentration
3-(3-Chlorophenyl)propionaldehyde
CAS-No. 136415-83-3 -

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
no data available
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Tightly fitting safety goggles. Faceshield (8-inch minimum). Use equipment for eye protection
tested and approved under appropriate government standards such as NIOSH (US) or EN
166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point > 110 °C - closed cup
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density 5,82 - (Air = 1.0)
m) Relative density 1,145 g/cm3
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,971
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
May cause allergic skin reaction.
The preceding data, or interpretation of data, was determined using Quantitative Structure Activity
Relationship (QSAR) modeling.
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes eye burns.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  3-(3-氯苯基)丙醛 在 正丁基锂 、 草酰氯 、 sodium ethanolate 、 N,N-二甲基甲酰胺 、 三氟乙酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醚 、 正己烷 、 二氯甲烷 、 水 为溶剂， 反应 123.42h， 生成 5-(7-chloro-2-methyl-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  基于AR-C118925的人类P2Y2受体第一个荧光拮抗剂的合成和评价。

  摘要：

  人P2Y2受体（hP2Y2R）是一种G蛋白偶联受体，显示出有望作为许多重要疾病（包括抗转移性癌症以及最近用于特发性肺纤维化）的治疗靶标。因此，需要新的hP2Y2R拮抗剂和分子探针来研究该受体。本文中，我们报告了基于已知的非核苷酸hP2Y2R拮抗剂AR-C118925（1）的新系列非核苷酸hP2Y2R拮抗剂的开发，从而发现了一系列包含不同接头和荧光团的荧光配体。这些缀合物之一98在生物发光能量转移（BRET）分析中显示出对hP2Y2R的微摩尔亲和力（p Kd = 6.32±0.10，n = 17）。用该配体的共聚焦显微镜显示表达未标记hP2Y2R的星形细胞瘤细胞的可置换膜标记。这些特性使98成为研究hP2Y2R分布和组织的首批工具之一。

  DOI：

  10.1021/acs.jmedchem.8b00139
• 作为产物：
  描述：

  3-氯苯乙烯 在 Pb(OAc)4 作用下， 以 二氯甲烷 、 三氟乙酸 为溶剂， 生成 3-(3-氯苯基)丙醛
  参考文献：
  名称：

  Cyclic regimens using cyclocarbamate and cyclic amide derivatives

  摘要：

  本发明涉及循环联合疗法和方案，利用与孕激素相结合的取代吲哚啉衍生物化合物，其是孕激素受体拮抗剂，具有以下通用结构：其中A和B是独立的取代基，选自S，CH或N；前提是当A为S时，B为CH或N；当B为S时，A为CH或N；A和B不能同时为CH；当A和B均等于N时，一个N可以选择性地被取代为C1至C6烷基；R1和R2是独立的取代基，选自H，C1至C6烷基，取代的C1至C6烷基，C2至C6烯基，取代的C2至C6烯基，C2至C6炔基，取代的C2至C6炔基，C3至C8环烷基，取代的C3至C8环烷基，芳基，取代的芳基，杂环，取代的杂环，CORA或NRBCORA；或R1和R2融合形成可选择性取代的3至8成员螺环烷基，烷基，烯基或杂环环，其中杂环环包含选自O，S和N的一到三个杂原子；或其药学上有用的盐。这些治疗方法可用于避孕。

  公开号：

  US06380178B1

文献信息

• NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS
  申请人：Stewart Andrew O.

  公开号：US20100130558A1

  公开（公告）日：2010-05-27

  The present application relates to calcium channel inhibitors containing compounds of formula (I) wherein L 1 , L 2 , R 1 , R 2 , and R 3 are as defined in the specification. The present application also relates to compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及含有式（I）化合物的钙通道抑制剂，其中L1、L2、R1、R2和R3如规范中所定义。本申请还涉及包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• Two-way homologation of aliphatic aldehydes: Both one-carbon shortening and lengthening via the same intermediate
  作者：Jae Won Yoo、Youngran Seo、Jong Beom Park、Young Gyu Kim

  DOI：10.1016/j.tet.2019.130883

  日期：2020.2

  Aliphatic aldehydes can be homologated to both one-carbon shorter and one-carbon longer homologous carbonyl compounds through the 2–4 steps of reactions via the same intermediates, β,γ-unsaturated α-nitrosulfones, prepared from the proline-catalyzed sequential reactions of several aliphatic aldehydes with phenylsulfonylnitromethane. While the oxidative cleavage of the key intermediates gave one-carbon

  脂肪醛可通过相同的中间体β，γ-不饱和α-硝基砜，经脯氨酸催化的连续反应制备的相同中间体，通过2–4个反应，与一碳短和一碳长的同源羰基化合物同源。几种脂肪醛与苯磺酰基硝基甲烷。当关键中间体的氧化裂解得到一碳较少的同源羰基化合物时，相同关键中间体的还原随后被氧化产生了更多一碳的同源羰基化合物。
• Prostaglandin agonists and their use to treat bone disorders
  申请人：Pfizer Inc.

  公开号：US06498172B1

  公开（公告）日：2002-12-24

  This invention relates to prostaglandin agonists, methods of using such prostaglandin agonists, pharmaceutical compositions containing such prostaglandin agonists and kits containing such prostaglandin agonists. The prostaglandin agonists are useful for the treatment of bone disorders including osteoporosis.

  本发明涉及前列腺素受体激动剂、使用此类前列腺素受体激动剂的方法、含有此类前列腺素受体激动剂的药物组合物以及含有此类前列腺素受体激动剂的试剂盒。这些前列腺素受体激动剂可用于治疗包括骨质疏松症在内的骨骼疾病。
• Heteroaryl hydroxamic acid derivatives and their use in the treatment, amelioration or prevention of a viral disease
  申请人：F. HOFFMANN-LA ROCHE LTD

  公开号：US20130102600A1

  公开（公告）日：2013-04-25

  The present invention relates to a compound having the general formula I, optionally in the form of a pharmaceutically acceptable salt, solvate, polymorph, prodrug, tautomer, racemate, enantiomer, or diastereomer or mixture thereof, which is useful in treating, ameliorating or preventing a viral disease. Furthermore, specific combination therapies are disclosed.

  本发明涉及一种具有通式I的化合物，可选地以药物可接受的盐、溶剂化物、多晶型、前药、互变异构体、外消旋体、对映体、非对映体或其混合物的形式，该化合物在治疗、改善或预防病毒性疾病方面有用。此外，还公开了特定的组合疗法。
• Reevaluation of the Palladium/Carbon-Catalyzed Decarbonylation of Aliphatic Aldehydes
  作者：Igor Opsenica、Vladimir Ajdačić、Andrea Nikolić、Michael Kerner、Peter Wipf

  DOI：10.1055/s-0037-1610433

  日期：2018.8

  An improved method for the decarbonylation of aliphatic ­aldehydes by using a commercially available Pd/C catalyst is described. The reaction conditions are suitable for linear, cyclic, or sterically demanding substrates, as they afford the corresponding alkanes in yields of up to 99%. In addition, this Pd/C-catalyzed method exhibits good functional-group tolerance. A comparison of previously reported

  描述了一种使用市售 Pd/C 催化剂对脂肪醛进行脱羰的改进方法。反应条件适用于线性、环状或空间要求高的底物，因为它们以高达 99% 的产率提供相应的烷烃。此外，这种 Pd/C 催化的方法表现出良好的官能团耐受性。先前报道的方法与当前方法的比较表明，反应条件对反应结果起着至关重要的作用。该方法还可用于合成工业上重要化合物的两步反应序列。