2, 6-二甲基苄氰

2, 6-二甲基苄氰 基本信息
CAS号 6575-13-9 分子式 C9H9N
分子量 131.17400 精确质量  131.07300
PSA  23.79000 LogP  2.17508

基本信息 展开↓

CAS号:
6575-13-9
3D弹球模型:
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分子式:
C9H9N
分子量:
131.17400
中文名称:
2, 6-二甲基苄氰
英文名称:
2,6-Dimethylbenzonitrile
中文别名:
2, 6-二甲基苄氰;
2,6-二甲基苯甲腈;
2,6-二甲基苯腈
英文别名:
2,6-Dimethylbenzonitrile;
2,6-DIMETHYLBENZONITRILE
精确分子量/精确质量:
131.07300
极性分子表面积/PSA:
23.79000
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:
MFCD00037166
EINECS:
229-503-5
BRN:
1932523
InChI:
InChI=1/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3

物化性质展开↓

外观与性状:
米色结晶粉末
密度:
0.99 g/cm3
熔点:
88-91 °C
沸点:
228.7ºC at 760 mmHg
闪点:
91.9ºC
折射率:
1.525
稳定性相关:

1. 存在于烟气中。

其它信息:

1. 熔点(ºC):88~91

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
2926909090
危险类别码:
R20/21/22
安全说明:
S36/37/39-S26
安全标志:
:
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 576-22-7

    2-溴-1,3-二甲苯

  • +

  • 557-19-7

    氰化镍

  • ~97%

  • 6575-13-9

    2, 6-二甲基苄氰

  • 6781-98-2

    2-氯-1,3-二甲苯

  • ~87%

  • 6575-13-9

    2, 6-二甲基苄氰

  • 151-50-8

    氰化钾

  • +

  • 86364-02-5

    (2,6-dimethylphenyl) trifluoromethanesulfonate

  • ~84%

  • 6575-13-9

    2, 6-二甲基苄氰

化学图谱

  1. 2,6-二甲基苯甲腈红外图谱(IR1)

  2. 2,6-二甲基苯甲腈红外图谱(IR2)

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MSDS 展开↓

Name: 2 6-Dimethylbenzonitrile Material Safety Data Sheet
Synonym: None Known
CAS: 6575-13-9
Section 1 - Chemical Product   MSDS Name:2 6-Dimethylbenzonitrile Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6575-13-9 2,6-Dimethylbenzonitrile 99% 229-503-5
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, 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. Harmful if absorbed through the skin. May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
The toxicological properties of this substance have not been fully investigated. Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration.
Chronic:
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: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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 foam, dry chemical, or carbon dioxide.

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. Minimize dust generation and accumulation. 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 place. Store in a tightly closed container.

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# 6575-13-9: 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:
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: Crystalline powder
Color: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 87 - 89 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: C9H9N
Molecular Weight: 131.0697

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong reducing agents, strong bases, strong acids.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6575-13-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,6-Dimethylbenzonitrile - Not listed by ACGIH, IARC, or NTP.

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: NITRILES, SOLID, TOXIC, N.O.S*.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S*.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 6575-13-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6575-13-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6575-13-9 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):2.4

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:10

8.表面电荷:0

9.复杂度:143

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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