3-亚甲基环丁基甲腈

3-亚甲基环丁基甲腈 基本信息
CAS号 15760-35-7 分子式 C6H7N
分子量 93.12650 精确质量  93.05780
PSA  23.79000 LogP  1.47618

基本信息 展开↓

CAS号:
15760-35-7
3D弹球模型:
立即前往扯扯看
分子式:
C6H7N
分子量:
93.12650
中文名称:
3-亚甲基环丁基甲腈
英文名称:
3-Methylenecyclobutane-1-Carbonitrile
中文别名:
3-亚甲基环丁基甲腈;
3-亚甲基环丁烷甲腈
英文别名:
3-Methylenecyclobutane-1-Carbonitrile;
3-Methylene-1-cyanocyclobutane;
3-Methylenecyclobutanecarbonitrile;
3-Methylene-cyclobutanecarbonitrile;
3-methylidenecyclobutane-1-carbonitrile
精确分子量/精确质量:
93.05780
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。
InChI:
InChI=1/C6H7N/c1-5-2-6(3-5)4-7/h6H,1-3H2

物化性质展开↓

外观与性状:
无色液体
密度:
0.94g/cm3
熔点:
149-150ºC
沸点:
171.7ºC at 760mmHg
闪点:
51.8ºC
折射率:
1.465
蒸汽压:
1.38mmHg at 25°C

安全信息展开↓

海关代码:
2926909090
危险类别码:
R20/21/22
安全说明:
S36/37
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 694-25-7

    1-methylbicyclo[1.1.0]butane-3-carbonitrile

  • ~14%

  • 15760-35-7

    3-亚甲基环丁基甲腈

  • +

  • 4839-76-3

    4839-76-3

  • 463-49-0

    丙二烯

  • +

  • 107-13-1

    丙烯腈

  • 15760-35-7

    3-亚甲基环丁基甲腈

  • +

  • 91565-78-5

    91565-78-5

  • 463-49-0

    丙二烯

  • +

  • 107-13-1

    丙烯腈

  • 15760-35-7

    3-亚甲基环丁基甲腈

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GU1300000
CHEMICAL NAME :
Cyclobutanecarbonitrile, 3-methylene-
CAS REGISTRY NUMBER :
15760-35-7
BEILSTEIN REFERENCE NO. :
2038614
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C6-H7-N
MOLECULAR WEIGHT :
93.14
WISWESSER LINE NOTATION :
L4YTJ AU1 CCN

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 :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD603-561

MSDS 展开↓

Name: 3-Methylenecyclobutanecarbonitrile 97% Material Safety Data Sheet
Synonym:
CAS: 15760-35-7
Section 1 - Chemical Product   MSDS Name:3-Methylenecyclobutanecarbonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
15760-35-7 3-Methylenecyclobutanecarbonitrile 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
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.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. Wash mouth out with 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.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 15760-35-7: Personal Protective Equipment Eyes: Not available.
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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C6H7N
Molecular Weight: 93

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 15760-35-7: GU1300000 LD50/LC50:
Not available.
Carcinogenicity:
3-Methylenecyclobutanecarbonitrile - 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: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, 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# 15760-35-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 15760-35-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 15760-35-7 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):0.7

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:7

8.表面电荷:0

9.复杂度:130

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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