二异丙氨基乙基氯盐酸盐

二异丙氨基乙基氯盐酸盐 基本信息
CAS号 4261-68-1 分子式 C8H19Cl2N
分子量 200.14900 精确质量  199.08900
PSA  3.24000 LogP  3.14600

基本信息 展开↓

CAS号:
4261-68-1
3D弹球模型:
立即前往扯扯看
分子式:
C8H19Cl2N
分子量:
200.14900
中文名称:
二异丙氨基乙基氯盐酸盐
英文名称:
2-Diisopropylaminoethyl chloride hydrochloride
中文别名:
二异丙氨基乙基氯盐酸盐;
二异丙氨基氯乙烷盐酸盐;
2-二异丙基胺基氯乙烷盐酸盐
英文别名:
2-Diisopropylaminoethyl chloride hydrochloride;
Deticen;
2-Diisopropylaminoethylchloride HCl;
Dacatic;
2-Diisopropylaminoet;
DIISOPROPYLAMINOETHYL CHLORIDE HCL;
N,N-Diisopropylaminoethyl chloride HCI;
i-Pr2NCH2CH2Cl;
DIC hydrochloride;
2-chloroethyldiisopropylammonium chloride
精确分子量/精确质量:
199.08900
极性分子表面积/PSA:
3.24000
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:
MFCD00012496
EINECS:
224-238-1
PubChem:
24893387
BRN:
3551603
InChI:
InChI=1/C8H18ClN/c1-7(2)10(6-5-9)8(3)4/h7-8H,5-6H2,1-4H3/p+1

生产制备方法及用途展开↓

制备方法


用于医药中间体的合成

用途简介


用途


用于医药中间体的合成

物化性质展开↓

外观与性状:
白色至黄色结晶粉末
密度:
0.909g/cm3
熔点:
129-132 °C(lit.)
沸点:
152.7ºC at 760 mmHg
闪点:
46.1ºC
水溶解性:
SOLUBLE
存储条件/存储方法:

密闭,阴凉干燥处保存

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险发生

其它信息:

1.       性状:白色或浅黄色晶体

2.       密度(g/mL,25/4):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):130-135

5.       沸点(ºC):不确定

6.       沸点(ºC,21mmHg):不确定

7.       折射率:不确定

8.       闪点(°F):不确定

9.       比旋光度(º, C=neat ):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:溶于水

安全信息展开↓

包装等级:
I
风险类别:
6.1
海关代码:
29211980
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R24/25;R26;R36/37/38
安全说明:
S26-S36/37/39-S45-S38-S28A
RTECS号:
TX1521900
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。
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+:Verytoxic;C:Corrosive;

合成路线查看所有的合成路线

  • 108-18-9

    二异丙胺

  • +

  • 107-07-3

    2-氯乙醇

  • ~37%

  • 4261-68-1

    二异丙氨基乙基氯盐酸盐

  • 108-18-9

    二异丙胺

  • 4261-68-1

    二异丙氨基乙基氯盐酸盐

  • 96-80-0

    N,N-二异丙基乙醇胺

  • 4261-68-1

    二异丙氨基乙基氯盐酸盐

化学图谱

  1. 2-二异丙基氨基乙基氯化物盐酸盐红外图谱(IR1)

  2. 2-二异丙基氨基乙基氯化物盐酸盐红外图谱(IR2)

  3. 2-二异丙基氨基乙基氯化物盐酸盐质谱(MS)

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毒理性展开↓

毒理学数据:

主要的刺激性影响

在皮肤上面:刺激皮肤和粘膜

   在眼睛上面:强烈的刺激性和造成严重伤害眼睛的危险
              刺激的影响

   过敏作用:没有已知的敏化影响

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统, 若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 2-(Diisopropylamino)ethyl Chloride Hydro-Chloride 97% Material Safety Data Sheet
Synonym: 2-Chloro-N,N-Diisopropylethylamine Hydrochloride; N-(2-Chloroethyl)diisopropylamine Hydrochloride; DIC
CAS: 4261-68-1
Section 1 - Chemical Product   MSDS Name:2-(Diisopropylamino)ethyl Chloride Hydro-Chloride 97% Material Safety Data Sheet
Synonym:2-Chloro-N,N-Diisopropylethylamine Hydrochloride; N-(2-Chloroethyl)diisopropylamine Hydrochloride; DIC

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4261-68-1 2-Diisopropylaminoethyl Chloride Hydro 97 224-238-1
Hazard Symbols: T
Risk Phrases: 23/24/25

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.Hygroscopic (absorbs moisture from the air).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:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. May cause irritation of the respiratory tract with burning pain in the nose and throat, coughing, wheezing, shortness of breath and pulmonary edema. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. Do NOT use mouth-to-mouth resuscitation.
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.
Non-combustible, substance itself does not burn but may decompose upon heating to produce irritating, corrosive and/or toxic fumes.
Extinguishing Media:
Substance is noncombustible; use agent most appropriate to extinguish surrounding 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. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use only in a chemical fume hood.
Storage:
Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

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# 4261-68-1: 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: Crystalline powder
Color: light beige
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 133 - 135 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble
Specific Gravity/Density:
Molecular Formula: (CH3)2CH!2NCH2CH2Cl.HCl
Molecular Weight: 200.15

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, strong acids, strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4261-68-1: TX1521900 LD50/LC50:
CAS# 4261-68-1: Draize test, rabbit, eye: 100 mg Severe; Draize test, rabbit, skin: 500 mg/24H Severe; Inhalation, rat: LC50 = 12 mg/m3/4H; Oral, rat: LD50 = 96750 ug/kg; Skin, rabbit: LD50 = 197 mg/kg.
Carcinogenicity:
2-Diisopropylaminoethyl Chloride Hydrochloride - 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 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 37 Wear suitable gloves.
S 38 In case of insufficient ventilation, wear
suitable respiratory equipment.
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# 4261-68-1: No information available.
Canada
CAS# 4261-68-1 is listed on Canada's NDSL List.
CAS# 4261-68-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4261-68-1 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↓

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:1

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积3.2

7.重原子数量:11

8.表面电荷:0

9.复杂度:73.3

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:2

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