4-氨基二苯醚

4-氨基二苯醚 基本信息
CAS号 139-59-3 分子式 C12H11NO
分子量 185.22200 精确质量  185.08400
PSA  35.25000 LogP  3.64230

基本信息 展开↓

CAS号:
139-59-3
3D弹球模型:
立即前往扯扯看
分子式:
C12H11NO
分子量:
185.22200
中文名称:
4-氨基二苯醚
英文名称:
4-Phenoxyaniline
中文别名:
4-氨基二苯醚;
4-苯氧基苯胺
英文别名:
4-Phenoxyaniline;
4-Phenoxybenzenamine;
p-Phenoxyaniline;
Benzenamine,4-phenoxy;
4-Aminophenyl Phenyl Ether;
Aniline,p-phenoxy;
4-phenoxy aniline;
4-phenoxyanilin;
4-Aminodiphenyl Ether;
4-Amino-1-phenoxybenzene;
4-phenoxy-phenylamine;
4-Aminophenyl phenyl ether;
p-Aminophenyl phenyl ether;
4-Aminodiphenyl ether
精确分子量/精确质量:
185.08400
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:
MFCD00007862
EINECS:
205-367-2
PubChem:
24898209
BRN:
777708
InChI:
InChI=1/C12H11N.C4H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-5-4-2/h1-9H,13H2;3-4H2,1-2H3

生产制备方法及用途展开↓

制备方法


有机试剂,医药中间体

用途简介


用途


有机试剂,医药中间体

物化性质展开↓

外观与性状:
棕色至绿色-棕色结晶片或粉末
密度:
1.141 g/cm3
熔点:
82-84 °C(lit.)
沸点:
140 °C (2.2503 mmHg)
闪点:
155.8ºC
水溶解性:
< 1 g/L (20 ºC)

安全信息展开↓

包装等级:
I; II; III
海关代码:
2922299090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R43;R50/53;R68
安全说明:
S26-S36/37/39-S61-S45-S24
RTECS号:
BY7930000
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:
Xn:Harmful;

合成路线查看所有的合成路线

  • 591-50-4

    碘苯

  • +

  • 123-30-8

    4-氨基苯酚

  • ~96%

  • 139-59-3

    4-氨基二苯醚

  • 108-86-1

    溴代苯

  • +

  • 123-30-8

    4-氨基苯酚

  • ~94%

  • 139-59-3

    4-氨基二苯醚

  • 540-37-4

    对碘苯胺

  • +

  • 108-95-2

    苯酚

  • ~88%

  • 139-59-3

    4-氨基二苯醚

化学图谱

  1. 4-苯氧基苯胺红外图谱(IR1)

  2. 4-苯氧基苯胺红外图谱(IR2)

  3. 4-苯氧基苯胺质谱(MS)

  4. 4-苯氧基苯胺核磁图(13CNMR)

  5. 4-苯氧基苯胺核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
BY7930000
CHEMICAL NAME :
Aniline, p-phenoxy-
CAS REGISTRY NUMBER :
139-59-3
BEILSTEIN REFERENCE NO. :
0777708
LAST UPDATED :
199701
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C12-H11-N-O
MOLECULAR WEIGHT :
185.24
WISWESSER LINE NOTATION :
ZR DOR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit

MUTATION DATA

TYPE OF TEST :
Unscheduled DNA synthesis
TEST SYSTEM :
Rodent - rat Liver
DOSE/DURATION :
10 umol/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 204,683,1988
毒理学数据:

皮肤/眼睛刺激数据

兔子皮肤接触:500mg/24H轻度反应。

兔子眼睛接触:100mg/24H中度反应

致突变数据:

细菌-鼠伤寒沙门氏菌:25ug/plate

啮齿动物-鼠肝DNA合成:10umol/L

MSDS 展开↓

Name: 4-Phenoxyaniline 97% Material Safety Data Sheet
Synonym: 4-Aminophenyl phenyl ethe
CAS: 139-59-3
Section 1 - Chemical Product   MSDS Name:4-Phenoxyaniline 97% Material Safety Data Sheet
Synonym:4-Aminophenyl phenyl ethe

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
139-59-3 4-Phenoxyaniline 97% 205-367-2
Hazard Symbols: XN N
Risk Phrases: 22 40 43 50/53

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Limited evidence of a carcinogenic effect. May cause sensitization by skin contact. Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Possible risk of irreversible effects.

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. 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:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Do not allow water to get into the container because of violent reaction. 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# 139-59-3: 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: Crystalline powder
Color: brown - green
Odor: weak odor
pH: Not available.
Vapor Pressure: 13.3 hPa @180 deg C
Viscosity: Not available.
Boiling Point: 140 deg C @3hPa
Freezing/Melting Point: 82-86 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 385 deg C
Solubility in water: <1g/l in water (20C)
Specific Gravity/Density:
Molecular Formula: C12H11NO
Molecular Weight: 185.22

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acid anhydrides, chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 139-59-3: BY7930000 LD50/LC50:
CAS# 139-59-3: Draize test, rabbit, eye: 100 mg/24H Moderate; Draize test, rabbit, skin: 500 mg/24H Mild.
Carcinogenicity:
4-Phenoxyaniline - 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: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN N
Risk Phrases:
R 22 Harmful if swallowed.
R 40 Limited evidence of a carcinogenic effect.
R 43 May cause sensitization by skin contact.
R 50/53 Very toxic to aquatic organisms, may cause
long-term adverse effects in the aquatic environment.
Safety Phrases:
S 24 Avoid contact with skin.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
S 61 Avoid release to the environment. Refer to
special instructions/safety data sheets.
WGK (Water Danger/Protection)
CAS# 139-59-3: No information available.
Canada
CAS# 139-59-3 is listed on Canada's NDSL List.
CAS# 139-59-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 139-59-3 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2922299090

概述:
2922299090. 其他氨基(萘酚、酚)及醚、酯〔包括它们的盐, 但含有一种以上含氧基的除外〕. 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary:
2922299090. other amino-naphthols and other amino-phenols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. 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


 

分子性质数据:

1   摩尔折射率56.93

2   摩尔体积m3/mol):162.3

3   等张比容90.2K):424.2

4   表面张力3.0 dyne/cm):46.6

5   极化率0.5 10-24cm3):22.56

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:14

8.表面电荷:0

9.复杂度:158

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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    对碘苯胺

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