间氨基苯乙醚

间氨基苯乙醚 基本信息
CAS号 621-33-0 分子式 C8H11NO
分子量 137.17900 精确质量 　137.08400
PSA 　35.25000 LogP 　2.24870
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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 结构与计算数据 上下游

基本信息 展开↓

CAS号：
621-33-0
3D弹球模型：
立即前往扯扯看
分子式：
C8H11NO
分子量：
137.17900
中文名称：
间氨基苯乙醚
英文名称：
3-Ethoxyaniline
中文别名：
间氨基苯乙醚;
间乙氧基苯胺;
3-乙氧基苯胺;
3-氨基苯乙醚
英文别名：
3-Ethoxyaniline;
Benzenamine,3-ethoxy;
3-ethoxy aniline;
3-Ethoxybenzenamine;
m-Ethoxyaniline;
EINECS 210-680-2;
3-ethoxyphenylamine;
m-Phenetidine;
m-ethoxyphenylamine
精确分子量/精确质量：
137.08400
极性分子表面积/PSA：
35.25000
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：
MFCD00007785
EINECS：
210-680-2
PubChem：
24851656
BRN：
971028
InChI：
The Key: WEZAHYDFZNTGKE-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法

由间氨基酚经乙酰化、烷基化、水解、中和而得。1.乙酰化将间氨基酚加入乙酸中,加热回流8h。回收乙酸后,水析,冷后过滤即得乙酰氨基酚([621-42-1])。2.烷基化将乙醇、氢氧化钠、间乙酰氨基酚、溴乙烷加入反应器中,加热回流8h,倒入水中冷却过滤,得间乙酰氨基苯乙醚。3.水解、中和将间乙酰氨基苯乙醚与工业盐酸混合,于水浴加热8h,然后倒入水中,用40%氢氧化钠中和至碱性。分出油层。水溶液用乙醚提取,回收乙醚后与油层一起减压蒸馏,在氮气保护下收集140-144℃(2.0kPa)馏分,即为间乙氧基苯胺。

合成制备方法

由间氨基酚经乙酰化、烷基化、水解、中和而得。1.乙酰化将间氨基酚加入乙酸中，加热回流8h。回收乙酸后，水析，冷后过滤即得乙酰氨基酚（[621-42-1]）。2.烷基化将乙醇、氢氧化钠、间乙酰氨基酚、溴乙烷加入反应器中，加热回流8h，倒入水中冷却过滤，得间乙酰氨基苯乙醚。3.水解、中和将间乙酰氨基苯乙醚与工业盐酸混合，于水浴加热8h，然后倒入水中，用40%氢氧化钠中和至碱性。分出油层。水溶液用乙醚提取，回收乙醚后与油层一起减压蒸馏，在氮气保护下收集140-144℃（2.0kPa）馏分，即为间乙氧基苯胺。

用途简介

用于有机合成。

用途

用于有机合成。

物化性质展开↓

外观与性状：
淡黄色至暗红色液体
密度：
1.032 g/mL at 25 °C(lit.)
沸点：
248 °C(lit.)
闪点：
>230 °F
水溶解性：
0.1-0.5 g/100 mL at 20 ºC
折射率：
n20/D 1.566(lit.)
存储条件/存储方法：
库房通风低温干燥,与食品原料分开储运
稳定性相关：

避光

其它信息：

1.       性状：棕色透明液体。

2.       密度（g/mL,25/4℃）：1.030

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）：248

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率： 1.5655

8.       闪点（ºC）：＞112

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↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
29222200
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R23/24/25;R33
安全说明：
S28-S36/37/39-S45-S36/37-S28A
RTECS号：
SI5400000
安全标志：
S28:接触皮肤之后，立即使用大量皂液洗涤。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
T:Toxic;

合成路线查看所有的合成路线

  • 588-02-3

    bis(3-ethoxyphenyl)diazene

  • →

    ~95%

  • 621-33-0

    间氨基苯乙醚

  • 7647-01-0

    氯化氢

  • +

  • 90434-59-6

    3-乙氧基苯基肼

  • →

  • 7664-41-7

    液氨

  • +

  • 621-33-0

    间氨基苯乙醚

  • 7647-01-0

    氯化氢

  • +

  • 621-52-3

    3-硝基苯乙醚

  • →

  • 621-33-0

    间氨基苯乙醚

化学图谱

  1. 间氨基苯乙醚质谱(MS)

  2. 间氨基苯乙醚核磁图(13CNMR)

  3. 间氨基苯乙醚核磁图(1HNMR)

  4. 间氨基苯乙醚红外图谱(IR1)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SI5400000
CHEMICAL NAME :
m-Phenetidine
CAS REGISTRY NUMBER :
621-33-0
BEILSTEIN REFERENCE NO. :
0971028
LAST UPDATED :
199710
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C8-H11-N-O
MOLECULAR WEIGHT :
137.20

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
1 mg/plate
REFERENCE :
EMMUEG Environmental and Molecular Mutagenesis. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.10- 1987- Volume(issue)/page/year: 11(Suppl 12),1,1988
生态数据：

不要注入水渠。

MSDS 展开↓

Name: m-Phenetidine 98% Material Safety Data Sheet
Synonym: 3-Ethoxybenzenamine; 3-Ethoxyaniline; Aniline, 3-ethoxy-; Benzenamine, 3-ethoxy-; m-Ethoxyanilin
CAS: 621-33-0
Section 1 - Chemical Product   MSDS Name:m-Phenetidine 98% Material Safety Data Sheet
Synonym:3-Ethoxybenzenamine; 3-Ethoxyaniline; Aniline, 3-ethoxy-; Benzenamine, 3-ethoxy-; m-Ethoxyanilin
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
621-33-0 m-Phenetidine 98 210-680-2
Hazard Symbols: T
Risk Phrases: 23/24/25 33
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed. Danger of cumulative effects.Cancer suspect agent.Light sensitive.Air sensitive.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis.
Skin:
May cause skin irritation.
Ingestion:
May be harmful if swallowed. May form methemoglobin which in sufficient concentration causes cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood).
Inhalation:
May be harmful if inhaled. Inhalation of aniline causes anoxia due to the formation of methemoglobin.
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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. 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:
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:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation. Place under an inert atmosphere.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale.
Store protected from light. Handle under an inert atmosphere. Store protected from air. Do not breathe vapor.
Storage:
Keep containers tightly closed. Do not expose to air. Store protected from light. Store under an inert atmosphere. Store in a cool, dry 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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 621-33-0: 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 and clothing 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.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Clear liquid
Color: clear brown
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 248 deg C @ 760.00mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: 1.0320g/cm3
Molecular Formula: C8H11NO
Molecular Weight: 137.18
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, exposure to air, excess heat.
Incompatibilities with Other Materials:
Air, acid anhydrides, acid chlorides, acids, chloroformates, direct light, strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 621-33-0: SI5400000 LD50/LC50:
Not available.
Carcinogenicity:
m-Phenetidine - 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
Shipping Name: PHENETIDINES
Hazard Class: 6.1
UN Number: 2311
Packing Group: III
IMO
Shipping Name: PHENETIDINES
Hazard Class: 6.1
UN Number: 2311
Packing Group: III
RID/ADR
Shipping Name: PHENETIDINES
Hazard Class: 6.1
UN Number: 2311
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
R 33 Danger of cumulative effects.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
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# 621-33-0: No information available.
Canada
CAS# 621-33-0 is listed on Canada's NDSL List.
CAS# 621-33-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 621-33-0 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：41.80

2、   摩尔体积（cm3/mol）：132.2

3、   等张比容（90.2K）：329.5

4、   表面张力（dyne/cm）：38.5

5、   极化率（10-24cm3）：16.57

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:1

3.氢键受体数量:2

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35.2

7.重原子数量:10

8.表面电荷:0

9.复杂度:95.3

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: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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