3-氯-L-丙氨酸

3-氯-L-丙氨酸 基本信息
CAS号 2731-73-9 分子式 C3H6ClNO2
分子量 123.53800 精确质量 　123.00900
PSA 　63.32000 LogP 　0.33740
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等价的CAS号：

2731-73-9,3981-36-0,13215-35-5,39217-38-4
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2731-73-9
3D弹球模型：
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分子式：
C3H6ClNO2
分子量：
123.53800
中文名称：
3-氯-L-丙氨酸
英文名称：
3-chloro-L-alanine
中文别名：
3-氯-L-丙氨酸;
(S)-3-氯丙氨酸;
L-3-氯丙氨酸;
S-3-氯-丙氨酸
英文别名：
3-chloro-L-alanine;
2-amino-3-chloropropanoic acid;
3-Chloro-L-alanine;
Alanine,3-chloro;
(R)-2-Amino-3-chloropropanoic acid;
L-Alanine,3-chloro;
(2R)-2-amino-3-chloropropanoic acid
精确分子量/精确质量：
123.00900
极性分子表面积/PSA：
63.32000
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。
InChI：
InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1

物化性质展开↓

外观与性状：
白色结晶粉末
密度：
1.401 g/cm3
熔点：
156 °C
沸点：
243.6ºC at 760 mmHg
闪点：
101.1ºC
水溶解性：
可溶
折射率：
1.498
蒸汽压：
0.0105mmHg at 25°C
存储条件/存储方法：

密封储存，储存于阴凉、干燥的库房。

其它信息：

1.      性状：白色结晶性粉末

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）：156

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC,33mmHg）：未确定

7.      折射率(n20/D)：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（mPa,20ºC）：未确定

12.   饱和蒸气压（kPa,25ºC）：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：溶于水

安全信息展开↓

海关代码：
2922499990
安全说明：
24/25
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
C

合成路线查看所有的合成路线

  • 60-29-7

    乙醚

  • →

    ~93%

  • 2731-73-9

    3-氯-L-丙氨酸

  • 62107-38-4

    methyl (2R)-3-chloro-2-(phenylmethoxycarbonylamino)propanoate

  • →

    ~59%

  • 2731-73-9

    3-氯-L-丙氨酸

  • 2104-89-4

    2-氨基-3-羟基丙酸甲酯

  • +

  • 75-36-5

    乙酰氯

  • →

  • 2731-73-9

    3-氯-L-丙氨酸

MSDS 展开↓

Name: 3-Chloro-L-alanine Material Safety Data Sheet
Synonym:
CAS: 2731-73-9
Section 1 - Chemical Product   MSDS Name:3-Chloro-L-alanine Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2731-73-9 3-Chloro-L-alanine unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.
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.
Skin:
Get medical aid. 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 water spray, dry chemical, carbon dioxide, or chemical foam.
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.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2731-73-9: Personal Protective Equipment Eyes: Not available.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C3H6ClNO2
Molecular Weight: 123.5005
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2731-73-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-L-alanine - 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.
WGK (Water Danger/Protection)
CAS# 2731-73-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2731-73-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2731-73-9 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：2922499990

概述：
2922499990 其他氨基酸及其酯及它们的盐（含有一种以上含氧基的除外）. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件：
A.入境货物通关单B.出境货物通关单
检验检疫：
P.进境动植物、动植物产品检疫Q.出境动植物、动植物产品检疫R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary：
HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:-2.8

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积63.3

7.重原子数量:7

8.表面电荷:0

9.复杂度:75.3

10.同位素原子数量:0

11.确定原子立构中心数量:1

12.不确定原子立构中心数量:0

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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