二溴乙腈

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

二溴乙腈 基本信息

中文名称:
二溴乙腈 
中文别名:
二溴乙腈;
3-乙酰氧基-5-溴-4-氯吲哚;
1H-imidazol-5-ylacetic acid hydrochloride (1:1);
1H-imidazol-5-ylacetate;
Imidazole-4-acetic acid monohydrochloride;
4-Imidazoleacetic acid hydrochloride;
rosaniline;
Acid fuschin;
Iodobenzene diacetate;
Fluornen-9-bisphenol;
4,4'-(9-Fluoroenylidene)Diphenol;
Bisphenol fluorene;
fluorene-9-bisphenol;
DL-5-(1,2-Dithiolan-3-yl)valeramide;
5-(1,2-dithiolan-3-yl)pentanamide;
N'-(pyridin-4-ylcarbonyl)pyridine-4-carbohydrazide;
英文名称:
Acetonitrile,2,2-dibromo-
英文别名:
2,2-dibromoacetonitrile;
Dibrom-acetonitril;
dibromoacetonitrile;
EINECS 221-843-2;
Dibromoacetonitrile;
Acetonitrile,dibromo;
2,2-dibromoethanenitrile 
CAS No.:
3252-43-5
分 子 式:
C2HBr2N
分 子 量:
198.84
精确分子量:
196.84800
PSA:
23.79000
MDL:
MFCD00001856
EINECS:
221-843-2
BRN:
1739037
InChI:
InChI=1/C2HBr2N/c3-2(4)1-5/h2H
危险品标志:
Xn
风险术语:
R22R36
安全术语:
S26
分子结构式:
SDS:
查看

二溴乙腈 制备方法及用途

制备方法

1.制法: 于2L的烧杯中加入氰基乙酸(2)63.8g(0.75mol),加入650mL水,搅拌溶解。冷却,搅拌下以较快的速度加入N-溴代丁二酰亚胺(NBS)276g(1.5mol),约6min加完,注意不要使生成的二氧化碳将反应液溢出。加完后冰浴中冷却2h,抽滤析出的琥珀酰亚胺结晶,用二氯甲烷浸洗5~6次,每次50mL。分出水层中的二溴乙腈粗品,水层再用上述洗涤琥珀酰亚胺的二氯甲烷提取2次,与粗品合并,依次用5%的氢氧化钠、水洗涤、无水硫酸钠干燥。回收二氯甲烷后,减压蒸馏,收集70~72℃/2.7kPa的馏分,得化合物(1)112~119g,收率75%~87%。

合成制备方法

1.制法:

于2L的烧杯中加入氰基乙酸(2)63.8g(0.75mol),加入650mL水,搅拌溶解。冷却,搅拌下以较快的速度加入N-溴代丁二酰亚胺(NBS)276g(1.5mol),约6min加完,注意不要使生成的二氧化碳将反应液溢出。加完后冰浴中冷却2h,抽滤析出的琥珀酰亚胺结晶,用二氯甲烷浸洗5~6次,每次50mL。分出水层中的二溴乙腈粗品,水层再用上述洗涤琥珀酰亚胺的二氯甲烷提取2次,与粗品合并,依次用5%的氢氧化钠、水洗涤、无水硫酸钠干燥。回收二氯甲烷后,减压蒸馏,收集70~72℃/2.7kPa的馏分,得化合物(1)112~119g,收率75%~87%。[1]

 

用途简介

二溴乙腈 物化性质

密度:
2.29
沸点:
67-69 °C (24 mmHg)
闪点:
37°C
折射率:
1.538-1.543
存储条件/存储方法:

20℃ ,避光,通风干燥处

稳定性相关:

常温常压下稳定,密度2.296 g/mL,25/4℃

其它信息:

1.       性状:不确定

2.       密度d(g/mL,25/4℃):2.296

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点mp(ºC):不确定                                          

5.       沸点(ºC,常压):不确定                                                      

6.       沸点bp(ºC,24mm):67-69

7.       折射率:1.5405

8.       闪点fp(ºC):56               

9.       比旋光度(º):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:不确定

二溴乙腈 安全信息

包装等级:
III
风险类别:
3
海关代码:
2926909090
危险类别码:
R20/21/22
安全说明:
S36/37-S26
RTECS号:
AL8450000
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;T: Toxic;

二溴乙腈 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AL8450000
CHEMICAL NAME :
Acetonitrile, dibromo-
CAS REGISTRY NUMBER :
3252-43-5
BEILSTEIN REFERENCE NO. :
1739037
LAST UPDATED :
199712
DATA ITEMS CITED :
19
MOLECULAR FORMULA :
C2-H-Br2-N
MOLECULAR WEIGHT :
198.86
WISWESSER LINE NOTATION :
NCYEE

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
245 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - coma Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
289 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - coma Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
630 mg/kg/14D-I
TOXIC EFFECTS :
Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4050 mg/kg/90D-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in bladder weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2400 mg/kg/2W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Skin and Appendages - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
750 mg/kg
SEX/DURATION :
female 7-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Unscheduled DNA synthesis

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Rodent - hamster Ovary
DOSE/DURATION :
170 nmol/L
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 5,1065,1985 *** REVIEWS *** IARC Cancer Review:Animal Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 52,269,1991 IARC Cancer Review:Human No Available Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 52,269,1991 IARC Cancer Review:Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 52,269,1991
毒理学数据:

1、   急性毒性:大鼠口经LD50: 245mg/kg,行为-嗜睡(普通抑郁活动)行为-昏迷肺部,胸部或呼吸-呼吸抑制;小鼠口经LD50: 289 mg/kg,行为-嗜睡(普通抑郁活动)行为-昏迷肺部,胸部或呼吸-呼吸抑制;大鼠静脉LD50: 56mg/kg,毒性作用的细节没有报告以外的其他致死剂量值。

2、   多剂量毒性

大鼠试验:口服,TDLo -最低毒性剂量,630 mg/kg/14D-I,肝-肝脏重量的变化在肾,输尿管,膀胱-,膀胱重量变化的营养和总代谢-体重减轻或减少体重增加

大鼠试验:口服,TDLo -最低毒性剂量,4050 mg/kg/90D-I,肾,输尿管,膀胱-改变在膀胱重量血-血清成分的变化(如茶多酚,胆红素,胆固醇)营养和总代谢-体重减轻或减少体重增加减少体重增加

3、   致肿瘤数据

小鼠试验:2400 mg/kg/2W-I,皮肤接触,瘤-致癌的RTECS标准皮肤和附件-肿瘤

4、 生殖毒性

大鼠试验: 750mg/ kgSEX /时间: 7月21日一天女性后受孕,生殖-新生儿的影响-增长的统计数据(例如% ,减少体重增加)

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

二溴乙腈 MSDS

Name: Dibromoacetonitrile 99% Material Safety Data Sheet
Synonym:
CAS: 3252-43-5
Section 1 - Chemical Product   MSDS Name:Dibromoacetonitrile 99% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3252-43-5 Dibromoacetonitrile 99 221-843-2
Hazard Symbols: T
Risk Phrases: 23/24 33

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation and in contact with skin. Danger of cummulative effects.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

Section 4 - FIRST AID MEASURES
  Eyes: Not available.
Skin:
Not available.
Ingestion:
Not available.
Inhalation:
Not available.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
Not available.
Extinguishing Media:
Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
NFPA Rating: Not published.
Explosion Limits, Lower: Not available.
Upper: Not available.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Not available.

Section 7 - HANDLING and STORAGE
  Handling:
Not available.
Storage:
Not available.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Personal Protective Equipment Eyes: Not available.
Skin:
Not available.
Clothing:
Not available.
Respirators:
Not available.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Not available.
Appearance: clear colorless to yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Vapor Density: Not available.
Evaporation Rate: Not available.
Viscosity: Not available.
Boiling Point: 67.0 - 69.0 deg C @ 24.00mm Hg
Freezing/Melting Point: 0 deg C
Decomposition Temperature: Not available.
Solubility: Not available.
Specific Gravity/Density: 2.2960g/cm3
Molecular Formula: C2HBr2N
Molecular Weight: 198.84

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Not available.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3252-43-5: AL8450000 LD50/LC50:
CAS# 3252-43-5: Oral, mouse: LD50 = 289 mg/kg; Oral, rat: LD50 = 245 mg/kg.
Carcinogenicity:
Dibromoacetonitrile - IARC: Group 3 carcinogen See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  For further information, contact Fisher Scientific.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
CDG/CPL
IMO
Shipping Name: CYANIDE SOLUTION, N.O.S.
Hazard Class: 6.1
UN Number: 1935
Packing Group: I
IATA
Shipping Name: CYANIDE SOLUTION, N.O.S.
Hazard Class: 6.1
UN Number: 1935
Packing Group: I
RID/ADR
Shipping Name: CYANIDE SOLUTION, N.O.S.
Dangerous Goods Code: 6.1(41A)
UN Number: 1935
Canadian TDG
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24 Toxic by inhalation and in contact with
skin.
R 33 Danger of cummulative effects.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 3252-43-5:
Canada
CAS# 3252-43-5 is listed on Canada's DSL/NDSL List.
WHMIS: Not available.
CAS# 3252-43-5 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 3252-43-5 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

二溴乙腈 海关数据

中国海关编码:2926909090

概述:
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 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
摘要/Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

二溴乙腈 分子结构与计算化学数据

分子结构数据

分子性质数据:

1、   摩尔折射率:26.65

2、   摩尔体积(cm3/mol):81.6

3、   等张比容(90.2K):221.6

4、   表面张力(dyne/cm):54.2

5、   极化率(10-24cm3):10.56

计算化学数据

1.疏水参数计算参考值(XlogP):1.7

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积23.8

7.重原子数量:5

8.表面电荷:0

9.复杂度:59.3

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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