3-羟基-N,N-二乙基苯胺

3-羟基-N,N-二乙基苯胺 基本信息
CAS号 91-68-9 分子式 C10H15NO
分子量 165.23200 精确质量  165.11500
PSA  23.47000 LogP  2.23840

基本信息 展开↓

CAS号:
91-68-9
3D弹球模型:
立即前往扯扯看
分子式:
C10H15NO
分子量:
165.23200
中文名称:
3-羟基-N,N-二乙基苯胺
英文名称:
3-Diethylaminophenol
中文别名:
3-羟基-N,N-二乙基苯胺;
间羟基-N,N-二乙基苯胺;
N,N-二乙基-3-氨基苯酚;
3-二乙氨基酚;
间二乙氨基苯酚;
3-二乙氨基苯酚
英文别名:
3-Diethylaminophenol;
3-(diethylamino)phenol
精确分子量/精确质量:
165.11500
极性分子表面积/PSA:
23.47000
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:
MFCD00002265
EINECS:
202-090-9
PubChem:
24846564
BRN:
908212
InChI:
InChI=1/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3

生产制备方法及用途展开↓

制备方法


以间甲苯胺为起始原料,采用不同的烷基化剂的方法,如溴乙烷、氯乙烷法等。

合成制备方法


以间甲苯胺为起始原料,采用不同的烷基化剂的方法,如溴乙烷、氯乙烷法等。


用途简介


染料中间体。用于生产酸性玫瑰红B、阳离子艳黄10GFF、阳离子翠蓝GB、酸性媒介桃红3BM、碱性玫瑰精B、碱性蕊香红等染料;也是多种荧光增白剂,特别是香豆素类型荧光增白剂的重要中间体。

用途


染料中间体。用于生产酸性玫瑰红B、阳离子艳黄10GFF、阳离子翠蓝GB、酸性媒介桃红3BM、碱性玫瑰精B、碱性蕊香红等染料;也是多种荧光增白剂,特别是香豆素类型荧光增白剂的重要中间体。

物化性质展开↓

外观与性状:
黑色固体
密度:
1.04g/cm3
熔点:
69-72 °C(lit.)
沸点:
170 °C15 mm Hg(lit.)
闪点:
141 °C
水溶解性:
<0.1 g/100 mL at 20.5℃
折射率:
1.564
存储条件/存储方法:

本品应密封于阴凉避光处保存。

贮存于阴凉、通风的仓库内,远离火种、热源,避免阳光直射。与食用原料隔离贮运。搬运时轻装轻放,防止容器受损。

稳定性相关:

剧毒,如吸入、食入、皮肤接触吸收是致命的。其燃烧产生有刺激性、腐蚀性及(或)有毒性的气体。

其它信息:

1.       性状:白色或玫瑰色结晶

2.       密度(g/mL,25/4℃):0.923

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):78

5.       沸点(ºC,常压):276~280

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):  141

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:溶于水、乙醇、乙醚和碱,微溶于石油烃。

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
29222900
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R25
安全说明:
S36/37/39-S45-S22-S26
RTECS号:
SL0550500
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:
T:Toxic

合成路线查看所有的合成路线

  • 109-89-7

    二乙胺

  • +

  • 108-46-3

    间苯二酚

  • ~68%

  • 91-68-9

    3-羟基-N,N-二乙基苯胺

  • 91-66-7

    N,N-二乙基苯胺

  • ~48%

  • 17609-82-4

    4-(diethylamino)phenol

  • +

  • 35478-71-8

    2-二乙氨基酚

  • 64-17-5

    乙醇

  • +

  • 51-81-0

    盐酸间氨基酚

  • 91-68-9

    3-羟基-N,N-二乙基苯胺

化学图谱

  1. 间二乙氨基苯酚质谱(MS)

  2. 间二乙氨基苯酚核磁图(13CNMR)

  3. 间二乙氨基苯酚红外图谱(IR1)

  4. 间二乙氨基苯酚红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SL0550500
CHEMICAL NAME :
Phenol, m-(diethylamino)-
CAS REGISTRY NUMBER :
91-68-9
BEILSTEIN REFERENCE NO. :
0908212
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C10-H15-N-O
MOLECULAR WEIGHT :
165.26

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
1 ug/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
毒理学数据:

经口摄入、呼吸道吸入、皮肤接触会引起中毒,造成头痛、神志不清等症状,重者可致昏迷。大鼠经皮LD50:1950mg/kg,大鼠吸入LD50:5950mg/kg,大鼠经皮LD50:5000mg/kg。
 

MSDS 展开↓

Name: 3-Diethylaminophenol granulated 99% Material Safety Data Sheet
Synonym: N,N-Diethyl-3-aminophenol; Phenol, m-(diethylamino)-; m-(Diethylamino)phenol; Phenol, 3-(diethylamino)
CAS: 91-68-9
Section 1 - Chemical Product   MSDS Name:3-Diethylaminophenol granulated 99% Material Safety Data Sheet
Synonym:N,N-Diethyl-3-aminophenol; Phenol, m-(diethylamino)-; m-(Diethylamino)phenol; Phenol, 3-(diethylamino)

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
91-68-9 3-Diethylaminophenol, granulated 99 202-090-9
Hazard Symbols: T
Risk Phrases: 25

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic if swallowed.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:
Harmful if swallowed. May cause irritation of the digestive tract.
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Prolonged exposure can cause damage to the eyes, severe irritation or burns.

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. Wash clothing before reuse.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Do not breathe dust, vapor, mist, or gas. Keep container tightly closed. Avoid ingestion and inhalation. Use only in a chemical fume hood.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated 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 only under a chemical fume hood.
Exposure Limits CAS# 91-68-9: 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 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: Pellets
Color: purple
Odor: Malodorous
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 170 deg C @ 15.00mm Hg
Freezing/Melting Point: 70 - 73 deg C
Autoignition Temperature: Not applicable.
Flash Point: 141 deg C ( 285.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: insoluble in ligroin
Specific Gravity/Density:
Molecular Formula: C10H15NO
Molecular Weight: 165.23

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 91-68-9: SL0550500 LD50/LC50:
Not available.
CAS# 109-89-7: Oral, rat: LD50 = 540 mg/kg. The toxicity of this product is partially based on the hazards associated with Diethylamine (CAS# Carcinogenicity:
3-Diethylaminophenol, granulated - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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: 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: T
Risk Phrases:
R 25 Toxic if swallowed.
Safety Phrases:
S 22 Do not breathe dust.
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# 91-68-9: 2
Canada
CAS# 91-68-9 is listed on Canada's NDSL List.
CAS# 91-68-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 91-68-9 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:51.71

2、   摩尔体积(cm3/mol):158.8

3、   等张比容(90.2K):403.8

4、   表面张力(dyne/cm):41.7

5、   极化率(10-24cm3):20.50

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:3

5.互变异构体数量:3

6.拓扑分子极性表面积23.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:123

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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