2-甲氧基-1-萘腈

2-甲氧基-1-萘腈 基本信息
CAS号 16000-39-8 分子式 C12H9NO
分子量 183.20600 精确质量 　183.06800
PSA 　33.02000 LogP 　2.72008
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
16000-39-8
3D弹球模型：
立即前往扯扯看
分子式：
C12H9NO
分子量：
183.20600
中文名称：
2-甲氧基-1-萘腈
英文名称：
2-methoxynaphthalene-1-carbonitrile
中文别名：
2-甲氧基-1-萘腈;
2-甲氧基-1-萘甲腈
英文别名：
2-methoxynaphthalene-1-carbonitrile;
2-Methoxy-1-cyan-naphthalin;
2-Methoxy-1-naphthonitrile;
2-Methoxy-naphthoesaeure-(1)-nitril;
1-Cyano-2-methoxynaphthalene;
2-Methoxy-[1]naphthonitril;
2-methoxy-1-cyanonaphthalene;
2-METHOXY-1-NAPHTHONITRILE;
2-methoxynaphthalenecarbonitrile;
1-Naphthalenecarbonitrile,2-methoxy
精确分子量/精确质量：
183.06800
极性分子表面积/PSA：
33.02000
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：
MFCD00003867
EINECS：
240-133-3
InChI：
The Key: KPIZWRFKCSLGQK-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
白色至棕色晶体或结晶粉末
密度：
1.16g/cm3
熔点：
95-96ºC(lit.)
沸点：
362.8ºC at 760 mmHg
闪点：
153ºC
折射率：
1.622
蒸汽压：
1.89E-05mmHg at 25°C
存储条件/存储方法：

 

 密闭于阴凉干燥环境中

稳定性相关：

 

遵照规定使用和储存则不会分解。

其它信息：

1.       性状：无可用

2.       密度（g/mL,25/4℃）：无可用

3.       相对蒸汽密度（g/mL,空气=1）：无可用

4.       熔点（ºC）：94-96

5.       沸点（ºC,常压）：无可用

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：无可用

8.       闪点（ºC）：无可用

9.       比旋光度（º）：无可用

10.    自燃点或引燃温度（ºC）：无可用

11.    蒸气压（kPa,25ºC）：无可用

12.    饱和蒸气压（kPa,60ºC）：无可用

13.    燃烧热（KJ/mol）：无可用

14.    临界温度（ºC）：无可用

15.    临界压力（KPa）：无可用

16.    油水（辛醇/水）分配系数的对数值：无可用

17.    爆炸上限（%,V/V）：无可用

18.    爆炸下限（%,V/V）：无可用

19.    溶解性：无可用

安全信息展开↓

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：
R20/21/22
安全说明：
S36
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

  • 93-04-9

    2-萘甲醚

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • →

    ~90%

  • 16000-39-8

    2-甲氧基-1-萘腈

  • 5392-12-1

    2-甲氧基-1-萘醛

  • →

    ~88%

  • 16000-39-8

    2-甲氧基-1-萘腈

  • 506-68-3

    溴化氰

  • +

  • 93-04-9

    2-萘甲醚

  • →

    ~80%

  • 16000-39-8

    2-甲氧基-1-萘腈

毒理性展开↓

生态数据：

 

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: 2-Methoxy-1-Naphthonitrile Material Safety Data Sheet
Synonym: None known
CAS: 16000-39-8
Section 1 - Chemical Product   MSDS Name:2-Methoxy-1-Naphthonitrile Material Safety Data Sheet
Synonym:None known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
16000-39-8 2-Methoxy-1-Naphthonitrile ca 100 240-133-3
Hazard Symbols: XN
Risk Phrases: 20/21
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation and in contact with skin.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. 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.
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:
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 agent most appropriate to extinguish 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.
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# 16000-39-8: 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: light tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 95.00 - 96.00 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:
Specific Gravity/Density:
Molecular Formula: C12H9NO
Molecular Weight: 183.21
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.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 16000-39-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Methoxy-1-Naphthonitrile - 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: 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 20/21 Harmful by inhalation and in contact with
skin.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
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# 16000-39-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16000-39-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16000-39-8 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↓

分子结构数据

1、   摩尔折射率：55.24

2、   摩尔体积（m3/mol）：156.6

3、   等张比容（90.2K）：416.5

4、   表面张力（3.0 dyne/cm）：49.9

5、   极化率（0.5 10-24cm3）：21.89

计算化学数据

1.疏水参数计算参考值（XlogP）:2.9

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积33

7.重原子数量:14

8.表面电荷:0

9.复杂度:242

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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