3-烯丙氧基-苯甲酸 | 103203-83-4

• 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-烯丙氧基-苯甲酸
• 英文名称: 3-(allyloxy)benzoic acid
• 英文别名: 3-Allyloxy-benzoic acid；3-prop-2-enoxybenzoic acid
• CAS: 103203-83-4
• 化学式: C₁₀H₁₀O₃
• mdl: MFCD00527900
• 分子量: 178.188
• InChiKey: ZMEBKXNYMWXFEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2918990090
• 储存条件：
  室温

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-(Allyloxy)Benzoic Acid
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xn Harmful R22
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

---

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 178,19 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-(Allyloxy)Benzoic Acid
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-(Allyloxy)Benzoic Acid
Xn, R22 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

---

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
Flush eyes with water as a precaution.
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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

---

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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

---

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

---

SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

---

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
Safety glasses with side-shields conforming to EN166 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
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

---

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
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 No data available
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 No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition 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

---

SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
No data available
Hazardous decomposition products
In the event of fire: see section 5

---

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 sensitisation
No data available
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
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available

---

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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

---

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

---

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

---

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
For this product a chemical safety assessment was not carried out

---

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H302 Harmful if swallowed.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
Further information
Copyright 2014 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-烯丙氧基-苯甲酸 在 氯化亚砜 、 二氯二茂锆 、 lithium tri-t-butoxyaluminum hydride 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 反应 0.03h， 生成 3-烯丙氧基-苯甲醛
  参考文献：
  名称：

  Schwartz试剂的实用原位生成。还原叔胺为醛和加氢锆

  摘要：

  描述了一种新的高效原位实验方案（Cp 2 ZrCl 2 / LiAlH（OBu- t）3），用于产生Schwartz试剂，该试剂为酰胺到醛的还原以及炔烃的区域选择性加氢锆化加碘提供了便利的方法。和烯烃。突出显示的是通过定向邻位金属化（D o M）化学反应生成的苯甲酰胺的化学选择性还原，可合成有价值的1,2,3-取代的苯甲醛。单步三组分过程在非常短的反应时间内进行，显示出极好的官能团相容性，并使用廉价且长期保存的稳定还原剂。

  DOI：

  10.1021/ol403183a
• 作为产物：
  描述：

  间羟基苯甲酸 在 氯化亚砜 、 potassium carbonate 、 sodium hydroxide 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 3-烯丙氧基-苯甲酸
  参考文献：
  名称：

  磺胺嘧啶辅助的单罐芳烃非对称多环化反应：实验与计算相结合的研究

  摘要：

  本文讨论的是空前的Ru催化的芳烃单锅不对称CH双官能团化反应，包括烯烃的分子内加氢芳基化反应和炔烃的分子间环化反应。在实验和密度泛函理论（DFT）研究的基础上，验证了这种前所未有的2–H–H官能化。在Ru催化剂存在下，通过一次操作形成两个CC和一个CN键的Ru催化剂的存在下，很容易在甲基苯基亚砜亚胺（MPS）导向基团的帮助下发生转化。整个过程是原子经济且高效的步骤，并提供了不同寻常的二氢呋喃稠合的异喹诺酮杂环。NH进一步环行和近端o异喹诺酮的C-H-H-芳烃与炔烃可构建高度共轭的新型多环化合物。总体上，可以看到并精心执行了三个独立的芳烃图案环。最后，构建5个环稠合的结构实体，形成3个C–C和2个C–N键。

  DOI：

  10.1021/acs.joc.8b01077

文献信息

• Ruthenium-Catalyzed Hydroarylation and One-Pot Twofold Unsymmetrical C−H Functionalization of Arenes
  作者：Koushik Ghosh、Raja K. Rit、E. Ramesh、Akhila K. Sahoo

  DOI：10.1002/anie.201600649

  日期：2016.6.27

  excellent yields. A one‐pot, unsymmetrical, twofold C−H functionalization involving intramolecular C−C and intermolecular C−C/C−N bond formations is successfully demonstrated by using a single set of catalytic reaction conditions, which is unprecedented thus far. A novel isoquinolone‐bearing dihydrobenzofuran is constructed through an unsymmetrical twofold C−H functionalization.

  甲基苯基硫肟亚胺（MPS）用作链烯基苯甲酸衍生物在钌催化的分子内氢芳基化反应中的导向基团，从而以良好或优异的收率提供二氢苯并呋喃和二氢吲哚。通过使用一组催化反应条件成功地证明了涉及分子内C-C和分子间C-C / C-N键形成的单锅，不对称，双重CH功能化，这是迄今为止前所未有的。通过不对称的双重CH官能团构建了一种新型的带有异喹诺酮的二氢苯并呋喃。
• Deoxygenative Deuteration of Carboxylic Acids with D₂ O
  作者：Muliang Zhang、Xiang-Ai Yuan、Chengjian Zhu、Jin Xie

  DOI：10.1002/anie.201811522

  日期：2019.1.2

  aliphatic carboxylic acids with D2O as an inexpensive deuterium source. The use of Ph3P as an O‐atom transfer reagent can facilitate the deoxygenation of aromatic acids, while Ph2POEt is a better O‐atom transfer reagent for aliphatic acids. The highly precise deoxygenation of complex carboxylic acids makes this protocol promising for late‐stage deoxygenative deuteration of natural product derivatives

  我们报告了从芳族和脂肪族羧酸与D 2 O作为廉价的氘源制备氘代醛的通用，实用和可扩展的方法。Ph 3 P作为O原子转移试剂的使用可以促进芳族酸的脱氧，而Ph 2 POEt是一种更好的脂族酸O原子转移试剂。复杂羧酸的高精度脱氧使该方案有望用于天然产物衍生物和药物化合物的后期脱氧氘代。
• Macrocyclic Compounds Useful as Bace Inhibitors
  申请人：Betschart Claudia

  公开号：US20080132477A1

  公开（公告）日：2008-06-05

  The invention relates to novel macrocyclic compounds of the formula (I), in which all of the variables are as defined in the specification, the number of ring atoms included in the macrocyclic ring being 14, 15, 16 or 17, in free base form or in acid addition salt form, to their preparation, to their use as medicaments and to medicaments comprising them.

  本发明涉及具有公式(I)的新型大环化合物，其中所有变量如说明书中所定义，大环环中包含的环原子数为14、15、16或17，以自由碱形式或酸加成盐形式存在，以及它们的制备方法、作为药物的使用以及包含它们的药物。
• [EN] ARYL SULFONOHYDRAZIDES<br/>[FR] ARYL-SULFONOHYDRAZIDES
  申请人：UNIV MONASH

  公开号：WO2016198507A1

  公开（公告）日：2016-12-15

  Compound of formula (I) wherein A is selected from (i), where RF1 is H or F; (ii); (iii) a N-containing C6 heteroaryl group; and B is (B), where X1 is either CRF2 or N, where RF2 is H or F; X2 is either CR3 or N, where R3 is selected from H, Me, CI, F OMe; X3 is either CH or N; X4 is either CRF3 or N, where RF3 is H or F; where only one or two of X1, X2, X3 and X4 may be N; and R4 is selected from I, optionally substituted phenyl, optionally substituted C5-6 heteroaryl; optionally substituted C1-6 aIkyI and optionally substituted C1-6 alkoxy, which are useful in the treatment of a condition ameliorated by the inhibition of MOZ.

  化合物的结构式（I），其中A从（i）中选择，其中RF1为H或F；（ii）；（iii）含氮的C6杂环芳基团；B为（B），其中X1为CRF2或N，其中RF2为H或F；X2为CR3或N，其中R3从H，Me，CI，F OMe中选择；X3为CH或N；X4为CRF3或N，其中RF3为H或F；其中X1、X2、X3和X4中仅有一个或两个可能为N；R4从I，可选择取代的苯基，可选择取代的C5-6杂环芳基；可选择取代的C1-6烷基和可选择取代的C1-6烷氧基中选择，这些化合物在通过抑制MOZ改善的疾病治疗中有用。
• 从羧酸以铱配合物为催化剂蓝光照射下制备 氘代醛的方法
  申请人：南京大学

  公开号：CN109293484B

  公开（公告）日：2021-09-28

  一种从羧酸以铱配合物为催化剂蓝光照射下制备氘代醛的方法，它是以芳香羧酸(ArCOOH)为原料，三苯基膦作为脱氧剂，在蓝光灯照射下，在二氯甲烷和重水的溶液中，氩气气氛下，在磷酸氢二钾为碱的条件下，以[Ir(dF(CF3)ppy)2(dtbbpy)]PF6为光催化剂，苯硫酚2,4,6‑triisopropylbenzenethiol为有机小分子催化剂，得到氘代芳香醛化合物。或者它是以脂肪羧酸(Alk‑COOD)为原料，二苯基乙氧基膦作为脱氧剂，以[Ir(dF(Me)ppy)2(dtbbpy)]PF6为光催化剂，苯硫酚2,4,6‑triisopropylbenzenethiol为有机小分子催化剂，在蓝光灯照射下，在甲苯的溶液中，氩气气氛下，在2，6‑二甲基吡啶做碱的条件下，得到氘代脂肪醛化合物。