(S)-(+)-2-羟基-2-苯丙酸

(S)-(+)-2-羟基-2-苯丙酸 基本信息
CAS号 13113-71-8 分子式 C9H10O3
分子量 166.17400 精确质量 　166.06300
PSA 　57.53000 LogP 　0.97870
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等价的CAS号：

515-30-0,3966-30-1,4607-38-9,13113-71-8
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目录
基本信息 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：
13113-71-8
3D弹球模型：
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分子式：
C9H10O3
分子量：
166.17400
中文名称：
(S)-(+)-2-羟基-2-苯丙酸
英文名称：
(2S)-2-hydroxy-2-phenylpropanoic acid
中文别名：
(S)-(+)-2-羟基-2-苯丙酸;
2-羟基-2-苯丙酸;
(S)-(+)-2-羟基-2-苯基丙酸
英文别名：
(2S)-2-hydroxy-2-phenylpropanoic acid;
S-Atrolactic Acid;
APG;
1mns;
|A-phenyllactate
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：
MFCD00067700
EINECS：
000-000-0
BRN：
2208529
InChI：
The Key: NWCHELUCVWSRRS-VIFPVBQESA-N

物化性质展开↓

外观与性状：
白色松软的细结晶粉末
密度：
1.261g/cm3
熔点：
112-115ºC
沸点：
327.2ºC at 760mmHg
闪点：
165.9ºC
折射率：
1.568
蒸汽压：
8.3E-05mmHg at 25°C
存储条件/存储方法：

常温密闭，阴凉通风干燥

稳定性相关：

常温常压下稳定

避免的物料 氧化物

其它信息：

1.       性状：白色晶体状粉末

2.       密度（g/mL,25℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：112-115

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC，0.1mmHg）：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（20ºC）：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：未确定

安全信息展开↓

海关代码：
2918199090
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。

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化学图谱

  1. (S)-(+)-2-羟基-2-苯丙酸质谱(MS)

  2. (S)-(+)-2-羟基-2-苯丙酸红外图谱(IR1)

  3. (S)-(+)-2-羟基-2-苯丙酸红外图谱(IR2)

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毒理性展开↓

毒理学数据：

主要的刺激性影响：

在皮肤上面：可能引起发炎

在眼睛上面：可能引起发炎

致敏作用：没有已知的敏化现象

生态数据：

通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: (S)-(+)-2-Hydroxy-2-phenylpropionic acid 99% Material Safety Data Sheet
Synonym: None
CAS: 13113-71-8
Section 1 - Chemical Product   MSDS Name:(S)-(+)-2-Hydroxy-2-phenylpropionic acid 99% Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13113-71-8 (S)-(+)-2-Hydroxy-2-phenylpropionic ac 99 unlisted
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.
Skin:
May cause skin irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation.
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.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid breathing dust.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
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# 13113-71-8: 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 a chemical apron.
Respirators:
A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystalline powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 112 - 115 deg C
Autoignition Temperature: Not available.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
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:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13113-71-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(S)-(+)-2-Hydroxy-2-phenylpropionic 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:
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.
WGK (Water Danger/Protection)
CAS# 13113-71-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13113-71-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13113-71-8 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：2918199090

概述：
HS: 2918199090. 其他含醇基但不含其他含氧基羧酸（包括其酸酐、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：
2918199090 other carboxylic acids with alcohol 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

1、   摩尔折射率：43.10

2、   摩尔体积（m3/mol）：131.7

3、   等张比容（90.2K）：354.0

4、   表面张力（dyne/cm）：52.1

5、   极化率（10-24cm3）：17.08

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