2-(三氟甲基)苯并咪唑

2-(三氟甲基)苯并咪唑 基本信息
CAS号 312-73-2 分子式 C8H5F3N2
分子量 186.13400 精确质量  186.04000
PSA  28.68000 LogP  2.58170

基本信息 展开↓

CAS号:
312-73-2
3D弹球模型:
立即前往扯扯看
分子式:
C8H5F3N2
分子量:
186.13400
中文名称:
2-(三氟甲基)苯并咪唑
英文名称:
2-(trifluoromethyl)-1H-benzimidazole
中文别名:
2-(三氟甲基)苯并咪唑;
2-(三氟甲基)-1H-苯并[D]咪唑
英文别名:
2-(trifluoromethyl)-1H-benzimidazole;
2-(Trifluoromethyl)benzimidazole;
2-trifluoromethyl-1H-benzimidazole;
2-Trifluoromethyl-1H-benzoimidazole;
2-Trifluoromethylbenzimidazole;
Benzimidazole,2-trifluoromethyl
精确分子量/精确质量:
186.04000
极性分子表面积/PSA:
28.68000
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:
MFCD00022675
PubChem:
24846706
InChI:
InChI=1/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3

生产制备方法及用途展开↓

制备方法


医药中间体。

用途简介


用途


    医药中间体。

物化性质展开↓

外观与性状:
固体
密度:
1.447 g/cm3
熔点:
208-211 °C(lit.)
沸点:
262.8ºC at 760 mmHg
闪点:
112.7ºC
水溶解性:
PRACTICALLY INSOLUBLE
折射率:
1.54
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

避免与不相容材料接触。避免存放在高温的地方。
 与强氧化剂,碱反应。

 

其它信息:

1.       性状:浅灰色粉末

2.       密度(g/mL,25):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC208-211

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,18mmHg):未确定

7.       折射率(n20/D):未确定

8.       闪点(ºF未确定

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(mmHg,25ºC):未确定

12.    饱和蒸气压(kPa,83-85ºC):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:几乎不溶于水

安全信息展开↓

包装等级:
II
风险类别:
6.1(a)
海关代码:
2933990090
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;R36/37/38
安全说明:
S22-S26-S36/37/39-S45-S28A
RTECS号:
DE1576000
安全标志:
S22:不要吸入粉尘。
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: Toxic;

合成路线查看所有的合成路线

  • 88-74-4

    2-硝基苯胺

  • +

  • 76-05-1

    三氟乙酸

  • ~99%

  • 312-73-2

    2-(三氟甲基)苯并咪唑

  • 58911-32-3

    2,5-dichloro-1,1,1,6,6,6-hexafluoro-3,4-diaza-hexa-2,4-diene

  • +

  • 95-54-5

    1,2-苯二胺

  • ~99%

  • 312-73-2

    2-(三氟甲基)苯并咪唑

  • 95-54-5

    1,2-苯二胺

  • +

  • 76-05-1

    三氟乙酸

  • ~97%

  • 312-73-2

    2-(三氟甲基)苯并咪唑

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DE1576000
CHEMICAL NAME :
Benzimidazole, 2-trifluoromethyl-
CAS REGISTRY NUMBER :
312-73-2
BEILSTEIN REFERENCE NO. :
0163420
LAST UPDATED :
199803
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H5-F3-N2
MOLECULAR WEIGHT :
186.15
WISWESSER LINE NOTATION :
T56 BM DNJ CXFFF

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 :
28 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSSCBG Pesticide Science. (Blackwell Scientific Pub. Ltd., POB 88, Oxford, UK) V.1- 1970- Volume(issue)/page/year: 15,31,1984
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
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#07536
毒理学数据:

1、急性毒性:大鼠经口LD5028mg/kg;小鼠经静脉LD5056mg/kg

MSDS 展开↓

Name: 2-(Trifluoromethyl)benzimidazole Material Safety Data Sheet
Synonym: 1H-Benzimidazole,2-(trifluoromethyl)
CAS: 312-73-2
Section 1 - Chemical Product   MSDS Name:2-(Trifluoromethyl)benzimidazole Material Safety Data Sheet
Synonym:1H-Benzimidazole,2-(trifluoromethyl)

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
312-73-2 2-(Trifluoromethyl)benzimidazole 100.0 unlisted
Hazard Symbols: T
Risk Phrases: 25

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May be fatal if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation.
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 immediately.
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:
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.
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:
Antidote: None reported.

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 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 312-73-2: 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:
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: Solid
Color: Not available.
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 208.00 - 211.00
Autoignition Temperature: Not applicable.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H5F3N2
Molecular Weight: 186.0436

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 312-73-2: DE1576000 LD50/LC50:
CAS# 312-73-2: Oral, rat: LD50 = 28 mg/kg.
Carcinogenicity:
2-(Trifluoromethyl)benzimidazole - 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: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II

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 28 After contact with skin, wash immediately
with...
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable 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# 312-73-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 312-73-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 312-73-2 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:4

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28.7

7.重原子数量:13

8.表面电荷:0

9.复杂度:192

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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