3-氨基-3-(2-硝基苯基)丙酸

3-氨基-3-(2-硝基苯基)丙酸 基本信息
CAS号 5678-48-8 分子式 C9H10N2O4
分子量 210.18700 精确质量 　210.06400
PSA 　109.14000 LogP 　2.29280
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目录
基本信息 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：
5678-48-8
3D弹球模型：
立即前往扯扯看
分子式：
C9H10N2O4
分子量：
210.18700
中文名称：
3-氨基-3-(2-硝基苯基)丙酸
英文名称：
3-Amino-3-(2-Nitrophenyl)Propionic Acid
中文别名：
3-氨基-3-(2-硝基苯基)丙酸;
(RS)-3-氨基-3-(2-硝基苯基)丙酸;
3-Amino-3-(3-nitrophenyl)propionic acid;
6-Amino-2-methylbenzoxazole;
2,5-Dimethylbenzoxazole;
Cyclohexaneacetic acid,a-amino-;
17ALPHA-HYDROXY-7ALPHA-METHYL-19-NORPREGN-5(10)-EN-20-YN-3-ONE;
19-NORPREGN-5(10)-EN-20-YN-3-ONE,17-HYDROXY-7-METHYL-, (7A,17A)-;
(7alpha,8xi,13xi,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)-en-3-one;
(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)-en-3-one;
Tibolone;
1,4-PIPERAZINEDIETHANESULFONIC ACID;
PIPERAZINE-NN'-BIS-2-ETHANESULPHONIC ACID;
TIMTEC-BB SBB008973;
1,4-Piperazinebis(ethanesulphonic acid);
9--Fluoro-16--methyl-11,17,21-trihydroxy-1,4-pregnadiene-3,20-dione17,21-dipropionate;
BETANMETHASONE DIPROPIONATE;
BETAMETHASONEDIPROPIONATE,MICRONIZEDPOWDER,USP;
Diprophos;
Maxivate;
(11beta,16beta);
betamethasone 17,21-dipropionate;
pigment bordeaux perylene;
ponsol red yf;
variogen maroon 3920;
1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2h,9h)-tetrone,2,9-dimethyl-anthra;
vat red 23;
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)
英文别名：
3-Amino-3-(2-Nitrophenyl)Propionic Acid;
3-amino-3-(2-nitrophenyl)propanoic acid
精确分子量/精确质量：
210.06400
极性分子表面积/PSA：
109.14000
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：
MFCD00090356
InChI：
InChI=1/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1

物化性质展开↓

密度：
1.404 g/cm3
熔点：
218ºC
沸点：
423.8ºC at 760 mmHg
闪点：
210.1°C
折射率：
1.612
存储条件/存储方法：

0-5℃  避光，阴凉干燥处，密封保存

稳定性相关：

常温常压下稳定

其它信息：

1.       性状：未确定

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）：未确定

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：未确定

安全信息展开↓

海关代码：
2922499990
危险类别码：
R36/37/38
安全说明：
S26-S37/39
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。
:
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 141-82-2

    丙二酸

  • +

  • 64-19-7

    乙酸

  • +

  • 552-89-6

    邻硝基苯甲醛

  • →

    ~41%

  • 5678-48-8

    3-氨基-3-(2-硝基苯基)丙酸

  • +

  • 103582-32-7

    103582-32-7

  • 141-82-2

    丙二酸

  • +

  • 552-89-6

    邻硝基苯甲醛

  • →

    ~40%

  • 5678-48-8

    3-氨基-3-(2-硝基苯基)丙酸

  • +

  • 103582-32-7

    103582-32-7

  • 141-82-2

    丙二酸

  • +

  • 552-89-6

    邻硝基苯甲醛

  • →

    ~26%

  • 5678-48-8

    3-氨基-3-(2-硝基苯基)丙酸

  • +

  • 103582-31-6

    2-[(2-nitrophenyl)methylidene]propanedioic acid

毒理性展开↓

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境.

MSDS 展开↓

Name: 3-Amino-3-(2-nitrophenyl)propanoic acid tech Material Safety Data Sheet
Synonym: 3-Amino-3-(2-nitrophenyl)propionic aci
CAS: 5678-48-8
Section 1 - Chemical Product   MSDS Name:3-Amino-3-(2-nitrophenyl)propanoic acid tech Material Safety Data Sheet
Synonym:3-Amino-3-(2-nitrophenyl)propionic aci
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5678-48-8 3-Amino-3-(2-nitrophenyl)propanoic aci unlisted
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.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. 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.
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:
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# 5678-48-8: 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: Solid
Color: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 218 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: C9H10N2O4
Molecular Weight: 210
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, strong oxidizing agents, acids, bases, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5678-48-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Amino-3-(2-nitrophenyl)propanoic 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
No information available.
IMO
No information available.
RID/ADR
No information available.
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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 5678-48-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5678-48-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5678-48-8 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：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↓

分子结构数据

1、   摩尔折射率：52.08

2、   摩尔体积（m3/mol）：149.6

3、   等张比容（90.2K）：428.6

4、   表面张力（dyne/cm）：67.3

5、   极化率（10-24cm3）：20.64

计算化学数据

1.疏水参数计算参考值（XlogP）:-2.1

2.氢键供体数量:2

3.氢键受体数量:5

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109

7.重原子数量:15

8.表面电荷:0

9.复杂度:251

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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