3,4,5-三甲氧基苯甲腈

3,4,5-三甲氧基苯甲腈 基本信息
CAS号 1885-35-4 分子式 C10H11NO3
分子量 193.19900 精确质量  193.07400
PSA  51.48000 LogP  1.58408

基本信息 展开↓

CAS号:
1885-35-4
3D弹球模型:
立即前往扯扯看
分子式:
C10H11NO3
分子量:
193.19900
中文名称:
3,4,5-三甲氧基苯甲腈
英文名称:
3,4,5-Trimethoxybenzonitrile
中文别名:
3,4,5-三甲氧基苯甲腈;
3,4,5-三甲氧基苯腈
英文别名:
3,4,5-Trimethoxybenzonitrile;
3.4.5-Trimethoxy-benzoesaeure-nitril;
3,4,5-Trimethoxy-benzonitril;
BENZONITRILE,3,4,5-TRIMETHOXY;
Trimethylaethergallussaeure-nitril;
5-Cyan-pyrogallol-trimethylaether;
3,4,5-Trimethoxybenzenecarbonitrile;
EINECS 217-550-4;
3,4,5-trimethoxy-benzonitrile
精确分子量/精确质量:
193.07400
极性分子表面积/PSA:
51.48000
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:
MFCD00001803
EINECS:
217-550-4
BRN:
979686
InChI:
InChI=1/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3

物化性质展开↓

外观与性状:
米色粉末
密度:
1.15g/cm3
熔点:
91-94 °C(lit.)
沸点:
180-185 °C10 mm Hg(lit.)
闪点:
180-185°C/10mm
折射率:
1.514
蒸汽压:
0.000174mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

        

其它信息:

1.       性状:粉末

2.       密度(g/mL,20ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):92-94

5.       沸点(ºC):未确定

6.       沸点(ºC10mmHg):180-185

7.       折射率:未确定

8.       闪点(°C):180-185°C/10mm

9.       比旋光度(ºF):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:未确定

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
2926909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R21/22;R36/37/38
安全说明:
S26-S37/39
RTECS号:
DI4965000
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 3840-31-1

    3,4,5-三甲氧基苄醇

  • ~99%

  • 1885-35-4

    3,4,5-三甲氧基苯甲腈

  • 3086-62-2

    3,4,5-三甲氧基苯甲酰胺

  • ~98%

  • 1885-35-4

    3,4,5-三甲氧基苯甲腈

  • 86-81-7

    3,4,5-三甲氧基苯甲醛

  • ~97%

  • 1885-35-4

    3,4,5-三甲氧基苯甲腈

化学图谱

  1. 3,4,5-三甲氧基苯甲腈核磁图(1HNMR)

  2. 3,4,5-三甲氧基苯甲腈核磁图(13CNMR)

  3. 3,4,5-三甲氧基苯甲腈质谱(MS)

  4. 3,4,5-三甲氧基苯甲腈红外图谱(IR1)

  5. 3,4,5-三甲氧基苯甲腈红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DI4965000
CHEMICAL NAME :
Benzonitrile, 3,4,5-trimethoxy-
CAS REGISTRY NUMBER :
1885-35-4
BEILSTEIN REFERENCE NO. :
0979686
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C10-H11-N-O3
MOLECULAR WEIGHT :
193.22

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 41,41,1986
毒理学数据:

1、急性毒性:小鼠经腹腔LD501500mg/kg

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: 3 4 5-Trimethoxybenzonitrile 97% Material Safety Data Sheet
Synonym: None Known
CAS: 1885-35-4
Section 1 - Chemical Product   MSDS Name:3 4 5-Trimethoxybenzonitrile 97% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1885-35-4 3,4,5-Trimethoxybenzonitrile 97 217-550-4
Hazard Symbols: XN
Risk Phrases: 21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful in contact with skin and 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. May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration.
Ingestion:
May cause irritation of the digestive tract. May cause cardiac disturbances. The toxicological properties of this substance have not been fully investigated. May cause central nervous system depression.
Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May cause cardiac abnormalities. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration.
Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration. Chronic exposure to cyanide solutions may lead to the development of a "cyanide" rash, characterized by itching, and by macular, papular, and vesicular eruptions, and may be accompanied by secondary infections. Exposure to small amounts of cyanide compounds over long periods of time is reported to cause loss of appetite, headache, weakness, nausea, dizziness, and symptoms of irritation of the upper respiratory tract and eyes.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Immediately 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.
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:
May be partially metabolized to cyanide in the body.
Antidote: Always have a cyanide antidote kit on hand when working with cyanide compounds. Get medical advice to use.

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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. For small fires, use dry chemical, carbon dioxide, or water spray. For large fires, use dry chemical, carbon dioxide, alcohol-resistant foam, or water spray.

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.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
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 adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1885-35-4: 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: Powder
Color: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 180 - 185 deg C @ 10.00mmHg
Freezing/Melting Point: 91.00 - 94.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H11NO3
Molecular Weight: 193.20

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, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents, strong acids, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, cyanide fumes, nitrogen oxides (NOx) and ammonia (NH3).
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1885-35-4: DI4965000 LD50/LC50:
Not available.
Carcinogenicity:
3,4,5-Trimethoxybenzonitrile - 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: XN
Risk Phrases:
R 21/22 Harmful in contact with skin and if
swallowed.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
WGK (Water Danger/Protection)
CAS# 1885-35-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1885-35-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1885-35-4 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: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%

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:0

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积51.5

7.重原子数量:14

8.表面电荷:0

9.复杂度:209

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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