2-萘甲腈

2-萘甲腈 基本信息
CAS号 613-46-7 分子式 C11H7N
分子量 153.18000 精确质量  153.05800
PSA  23.79000 LogP  2.71148

基本信息 展开↓

CAS号:
613-46-7
3D弹球模型:
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分子式:
C11H7N
分子量:
153.18000
中文名称:
2-萘甲腈
英文名称:
2-Naphthonitrile
中文别名:
2-萘甲腈;
2-氰基萘;
2-氰基萘,萘-2-甲腈;
萘-2-甲腈;
萘-2-腈
英文别名:
2-Naphthonitrile;
naphthalene-2-carbonitrile
精确分子量/精确质量:
153.05800
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:
MFCD00016807
EINECS:
210-344-5
PubChem:
24885145
BRN:
1363868
InChI:
InChI=1/C11H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H

物化性质展开↓

外观与性状:
白色晶体
密度:
1.0939 g/cm3 (60 C)
熔点:
63-68 °C
沸点:
156-158°C 12mm
闪点:
156-158°C/12mm
存储条件/存储方法:

贮存:

将密器密封,储存密封的主藏器内,并放在阴凉, 干爽的位置。

稳定性相关:

1. 常温常压下,或不分解产物。

2. 存在于烟气中。

其它信息:

1. 沸点(ºC):306.5, 156~158ºC(1.6kpa)

2. 熔点(ºC):67.5~68

3. 相对密度(d604)   :1.0755

4. 溶解性:微溶于水、氯仿。溶于乙醇、乙醚。

安全信息展开↓

包装等级:
III
风险类别:
6.1
危险类别码:
R20/21/22;R25;R37/38;R41;R51/53
安全说明:
S36/37-S61-S45-S36/37/39-S26-S39
RTECS号:
QL5976350
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。
S39:佩戴眼/面防护装置。
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)。
S61:避免排放到环境中。参考专门的说明/安全数据表。
危险标志:
T:Toxic;N:Dangerousfortheenvironment;Xn:Harmful;

合成路线查看所有的合成路线

  • 66-99-9

    2-萘甲醛

  • ~99%

  • 613-46-7

    2-萘甲腈

  • 773837-37-9

    sodium cyanide

  • +

  • 580-13-2

    2-溴代萘

  • ~97%

  • 613-46-7

    2-萘甲腈

  • 59670-87-0

    Naphthalene-2-carboxaldehyde N,N-dimethylhydrazone

  • ~96%

  • 613-46-7

    2-萘甲腈

化学图谱

  1. 2-萘甲腈红外图谱(IR1)

  2. 2-萘甲腈红外图谱(IR2)

  3. 2-萘甲腈质谱(MS)

  4. 2-萘甲腈核磁图(13CNMR)

  5. 2-萘甲腈核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
QL5976350
CHEMICAL NAME :
2-Naphthonitrile
CAS REGISTRY NUMBER :
613-46-7
LAST UPDATED :
199710
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C11-H7-N
MOLECULAR WEIGHT :
153.19

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
10 mg/L
REFERENCE :
55OEAC "Polynuclear Aromatic Hydrocarbons: Mechanisms, Methods and Metabolism, Papers of the 8th International Symposium, Columbus, OH, 1983," Cooke, M., and A.J. Dennis, eds., Columbus, OH, Battelle Press, 1985 Volume(issue)/page/year: -,827,1985
生态数据:

三、生态学数据:

1、其它有害作用: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-Naphthonitrile 97% Material Safety Data Sheet
Synonym: 2-Naphthalenecarbonitrile; beta-Cyanonaphthalene
CAS: 613-46-7
Section 1 - Chemical Product   MSDS Name:2-Naphthonitrile 97% Material Safety Data Sheet
Synonym:2-Naphthalenecarbonitrile; beta-Cyanonaphthalene

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
613-46-7 2-Naphthonitrile 97.0 210-344-5
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.
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:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
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 water spray, dry chemical, carbon dioxide, or chemical 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. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Avoid contact with skin and eyes. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. 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# 613-46-7: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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: off-white to light beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 63-68 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: C11H7N
Molecular Weight: 153.18

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 613-46-7: QL5976350 LD50/LC50:
Not available.
Carcinogenicity:
2-Naphthonitrile - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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# 613-46-7: No information available.
Canada
CAS# 613-46-7 is listed on Canada's NDSL List.
CAS# 613-46-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 613-46-7 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据


五、分子性质数据:

1、   摩尔折射率:48.87

2、   摩尔体积(cm3/mol):134.4

3、   等张比容(90.2K):357.9

4、   表面张力(dyne/cm):50.2

5、 极化率(10-24cm3):19.37

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: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:12

8.表面电荷:0

9.复杂度:200

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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