3-苯甲酰丙烯酸

3-苯甲酰丙烯酸 基本信息
CAS号 583-06-2 分子式 C10H8O3
分子量 176.16900 精确质量 　176.04700
PSA 　54.37000 LogP 　1.51010
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
583-06-2
3D弹球模型：
立即前往扯扯看
分子式：
C10H8O3
分子量：
176.16900
中文名称：
3-苯甲酰丙烯酸
英文名称：
(E)-4-oxo-4-phenylbut-2-enoic acid
中文别名：
3-苯甲酰丙烯酸;
3-苯基酰基丙烯酸;
苯甲醯丙烯酸
英文别名：
(E)-4-oxo-4-phenylbut-2-enoic acid;
Crotonic acid,4-oxo-4-phenyl;
4-Oxo-4-phenyl-2-butenoic acid;
4-oxo-4-phenyl-but-2-enoic acid;
2-Butenoic acid,4-oxo-4-phenyl;
3-Benzoylacrylic acid;
Acrylic acid,3-benzoyl;
Benzoylacrylic acid
精确分子量/精确质量：
176.04700
极性分子表面积/PSA：
54.37000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00014015
EINECS：
209-496-5
BRN：
1817876
InChI：
InChI=1/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1/b7-6+

生产制备方法及用途展开↓

制备方法

由苯和顺丁烯二酸酐反应得到。

合成制备方法

由苯和顺丁烯二酸酐反应得到。

用途简介

有机合成中间体,检验酚类的试剂。

用途

 有机合成中间体，检验酚类的试剂。

物化性质展开↓

外观与性状：
白色固体
密度：
1.238 g/cm3
熔点：
94-97ºC(lit.)
沸点：
333.9ºC at 760 mmHg
闪点：
170ºC
存储条件/存储方法：

 本品应密封保存。

稳定性相关：

溶于醇、醚及热水，微溶于冷水。

其它信息：

 

1.                性状：浅黄色片状或针状结晶。

2.                密度（g/mL,25/4℃）：未确定

3.                相对蒸汽密度（g/mL,空气=1）：未确定

4.                熔点（ºC）：64℃（一水合物），99℃（无水物）

5.                沸点（ºC,常压）：未确定

6.                沸点（ºC,5.2kPa）：未确定

7.                折射率：未确定

8.                闪点（ºC）： 未确定

9.                比旋光度（º）：未确定

10.            自燃点或引燃温度（ºC）：未确定

11.            蒸气压（kPa,25ºC）：未确定

12.            饱和蒸气压（kPa,60ºC）：未确定

13.            燃烧热（KJ/mol）：未确定

14.            临界温度（ºC）：未确定

15.            临界压力（KPa）：未确定

16.            油水（辛醇/水）分配系数的对数值：未确定

17.            爆炸上限（%,V/V）：未确定

18.            爆炸下限（%,V/V）：未确定

19.            溶解性：溶于乙醇、乙醚、甲苯和热水，微溶于冷水。

安全信息展开↓

海关代码：
2918300090
危险类别码：
R36/37/38
安全说明：
26-36
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 108-31-6

    马来酸酐

  • +

  • 71-43-2

    苯

  • →

    ~58%

  • 583-06-2

    3-苯甲酰丙烯酸

  • 90798-09-7

    90798-09-7

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  • 7732-18-5

    水

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  • 583-06-2

    3-苯甲酰丙烯酸

  • +

  • 65245-10-5

    苯甲醯乳酸

  • 2243-53-0

    4-苯基-3-丁烯酸

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  • 7732-18-5

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  • 7553-56-2

    碘

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    3-苯甲酰丙烯酸

化学图谱

  1. 3-苯甲酰丙烯酸红外图谱(IR1)

  2. 3-苯甲酰丙烯酸红外图谱(IR2)

  3. 3-苯甲酰丙烯酸质谱(MS)

  4. 3-苯甲酰丙烯酸核磁图(13CNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EM9259050
CHEMICAL NAME :
2-Butenoic acid, 4-oxo-4-phenyl-
CAS REGISTRY NUMBER :
583-06-2
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C10-H8-O3
MOLECULAR WEIGHT :
176.18

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4867737

MSDS 展开↓

Name: 3-Benzoylacrylic acid Material Safety Data Sheet
Synonym: 4-Oxo-4-phenyl-2-butenoic acid; 4-Phenyl-4-oxo-2-butenoic acid; Acrylic acid, 3-benzoyl- (6CI,7CI,8CI); Benzoylacrylic acid
CAS: 583-06-2
Section 1 - Chemical Product   MSDS Name:3-Benzoylacrylic acid Material Safety Data Sheet
Synonym:4-Oxo-4-phenyl-2-butenoic acid; 4-Phenyl-4-oxo-2-butenoic acid; Acrylic acid, 3-benzoyl- (6CI,7CI,8CI); Benzoylacrylic acid
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
583-06-2 3-Benzoylacrylic acid ca.100 209-496-5
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Keep refrigerated. (Store below 4C/39F.) Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
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# 583-06-2: 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 prevent skin exposure.
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. Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 96.00 - 98.00 deg C
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: C10H8O3
Molecular Weight: 176.17
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 583-06-2: EM9259050 LD50/LC50:
CAS# 583-06-2: Oral, mouse: LD50 = 250 mg/kg.
Carcinogenicity:
3-Benzoylacrylic acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
  Other No information available.
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 583-06-2: No information available.
Canada
CAS# 583-06-2 is listed on Canada's NDSL List.
CAS# 583-06-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 583-06-2 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2918300090

概述：
2918300090 其他含醛基或酮基不含其他含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

 

分子性质数据：

1、   摩尔折射率：47.16

2、   摩尔体积（m3/mol）：142.2

3、   等张比容（90.2K）：381.0

4、   表面张力（dyne/cm）：51.5

5、   极化率（10-24cm3）：18.69

计算化学数据

四、计算化学数据：

1、   疏水参数计算参考值（XlogP）：1.5

2、   氢键供体数量：1

3、   氢键受体数量：3

4、   可旋转化学键数量：3

5、   拓扑分子极性表面积（TPSA）：54.4

6、   重原子数量：13

7、   表面电荷：0

8、   复杂度：224

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：1

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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