托品酸

托品酸 基本信息
CAS号 529-64-6 分子式 C9H10O3
分子量 166.17400 精确质量 　166.06300
PSA 　57.53000 LogP 　0.84710
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等价的CAS号：

529-64-6,552-63-6,16202-15-6,17126-67-9
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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 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：
529-64-6
3D弹球模型：
立即前往扯扯看
分子式：
C9H10O3
分子量：
166.17400
中文名称：
托品酸
英文名称：
tropate
中文别名：
托品酸;
2-苯基-3-羟基丙酸;
3-羟基-2-苯基丙酸;
氢溴酸东莨菪碱杂质D;
硫酸茛菪素杂质A;
α-羟甲基苯乙酸;
DL-莨菪酸;
丁溴东莨菪碱杂质B
英文别名：
tropate;
3-Hydroxy-2-phenylpropionic acid;
2-Phenylhydracrylic acid;
2-phenyl-3-hydroxypropanoic acid;
2-PHENYLHYDRACRYLIC ACID;
Tropic;
2-Phenylhydracrylic acid,3-Hydroxy-2-phenylpropionic acid;
3-hydroxy 2-phenyl propanoic acid;
Tropeic acid;
2-phenyl-3-hydroxy-propionic acid;
Tropaicacid;
DL-Tropic acid 5GR;
3-hydroxy-2-phenyl-propionic acid;
DL-Tropicacid;
Tropicamide impurity C;
Tropic acid;
TROPIC ACID,DL
精确分子量/精确质量：
166.06300
极性分子表面积/PSA：
57.53000
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：
MFCD00004255
EINECS：
208-465-3
BRN：
2209199
InChI：
InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m0/s1

生产制备方法及用途展开↓

制备方法

用苯乙腈水解，并以甲醇在硫酸催化下酯化，生成苯乙酸甲酯，然后以甲酸乙酯在甲醇钠参与下酰化，得α-甲酰基苯乙酸甲酯，后者以硼氢化钾还原制得α-羟甲基苯乙酸甲酯，进而碱水解、酸化制得该品。亦可通过生物合成方法制取。

合成制备方法

用苯乙腈水解，并以甲醇在硫酸催化下酯化，生成苯乙酸甲酯，然后以甲酸乙酯在甲醇钠参与下酰化，得α-甲酰基苯乙酸甲酯，后者以硼氢化钾还原制得α-羟甲基苯乙酸甲酯，进而碱水解、酸化制得该品。亦可通过生物合成方法制取。

用途简介

山莨菪碱氢溴酸盐的中间体。

用途

山莨菪碱氢溴酸盐的中间体。

物化性质展开↓

外观与性状：
白色粉末
熔点：
116-118 °C(lit.)
沸点：
328ºC
闪点：
163.1ºC
水溶解性：
20 g/L (20 ºC)
存储条件/存储方法：

储存于阴凉、干燥、通风良好的库房。远离火种、热源。防止阳光直射。包装密封。应与酸类、食用化学品分开存放，切忌混储。储区应备有合适的材料收容泄漏物。

稳定性相关：

按规格使用和贮存，不会发生分解，避免与氧化物接触

其它信息：

1.       性状：白色粉末

2.       密度（g/ cm3,25/4℃）：未确定

3.       相对蒸汽密度（g/cm3,空气=1）：未确定

4.       熔点（ºC）：115-118

5.       沸点（ºC,常压）：328

6.       沸点（ºC,8kPa）：未确定

7.       折射率：未确定

8.       闪点（ºF）：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,55.1ºC）：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：1.04

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：易溶于水

安全信息展开↓

海关代码：
2918990090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
22-41-37/38-36/37/38
安全说明：
S22-S24/25
安全标志：
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi

合成路线查看所有的合成路线

  • 15231-78-4

    2,2-二甲基-5-苯基-1,3-二氧杂环乙烷-4,6-二酮

  • →

    ~73%

  • 529-64-6

    托品酸

  • 103-82-2

    苯乙酸

  • +

  • 50-00-0

    甲醛

  • →

    ~69%

  • 529-64-6

    托品酸

  • 1570-95-2

    2-苯基-1,3-丙二醇

  • →

    ~1%

  • 529-64-6

    托品酸

毒理性展开↓

毒理学数据：

暂无

生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: DL-Tropic Acid 97% Material Safety Data Sheet
Synonym:
CAS: 529-64-6
Section 1 - Chemical Product   MSDS Name:DL-Tropic Acid 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
529-64-6 DL-Tropic Acid 97 208-465-3
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
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:
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:
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:
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 agent most appropriate to extinguish fire. 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. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 529-64-6: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 117.00 - 120.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: >160 deg C
Solubility in water: 20 g/l (20 c)
Specific Gravity/Density:
Molecular Formula: C9H10O3
Molecular Weight: 166.18
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 529-64-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
DL-Tropic Acid - 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
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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 529-64-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 529-64-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 529-64-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2918990090

概述：
2918990090. 其他含其他附加含氧基羧酸（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:13.0%. 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：
2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . 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

1、   摩尔折射率：43.53

2、   摩尔体积（m3/mol）：131.6

3、   等张比容（90.2K）：360.8

4、   表面张力（dyne/cm）：56.4

5、   极化率（10-24cm3）：17.25

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积57.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:150

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:1

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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