3-苄基吡啶

3-苄基吡啶 基本信息
CAS号 620-95-1 分子式 C12H11N
分子量 169.22200 精确质量  169.08900
PSA  12.89000 LogP  2.67240

基本信息 展开↓

CAS号:
620-95-1
3D弹球模型:
立即前往扯扯看
分子式:
C12H11N
分子量:
169.22200
中文名称:
3-苄基吡啶
英文名称:
3-Benzylpyridine
中文别名:
3-苄基吡啶;
3-苯基甲基吡啶
英文别名:
3-Benzylpyridine;
3-BENZYLPYRIDINE
精确分子量/精确质量:
169.08900
极性分子表面积/PSA:
12.89000
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。
EINECS:
210-661-9
InChI:
InChI=1/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2

物化性质展开↓

密度:
1.044g/cm3
沸点:
286-287°C
闪点:
30 °C
折射率:
1.576
其它信息:

1.       性状:。

2.       密度(g/mL,25/4):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):30

5.       沸点(ºC,常压):288

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

9.       比旋光度(º):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↓

海关代码:
2933399090
危险类别码:
R20/21/22
安全说明:
S26-S36/37/39
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。
:

合成路线查看所有的合成路线

  • 13326-10-8

    Benzyl Methyl Carbonate

  • +

  • 1692-25-7

    吡啶-3-硼酸

  • ~94%

  • 620-95-1

    3-苄基吡啶

  • 100-44-7

    苄基氯

  • +

  • 1692-25-7

    吡啶-3-硼酸

  • ~92%

  • 620-95-1

    3-苄基吡啶

  • 5424-19-1

    3-苯甲酰基吡啶

  • ~91%

  • 620-95-1

    3-苄基吡啶

化学图谱

  1. 3-苄基吡啶质谱(MS)

  2. 3-苄基吡啶核磁图(13CNMR)

  3. 3-苄基吡啶核磁图(1HNMR)

  4. 3-苄基吡啶红外图谱(IR1)

  5. 3-苄基吡啶红外图谱(IR2)

  6. 3-苄基吡啶红外图谱(IR3)

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MSDS 展开↓

Name: 3-Benzylpyridine 97% Material Safety Data Sheet
Synonym:
CAS: 620-95-1
Section 1 - Chemical Product   MSDS Name:3-Benzylpyridine 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
620-95-1 3-benzylpyridine, 97% 97 210-661-9
Hazard Symbols: T
Risk Phrases: 23/24/25

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

Section 4 - FIRST AID MEASURES
  Eyes: Not available.
Skin:
Not available.
Ingestion:
Not available.
Inhalation:
Not available.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
Not available.
Extinguishing Media:
Not available.
Autoignition Temperature: Not available.
Flash Point: 110 deg C ( 230.00 deg F) NFPA Rating: Not published.
Explosion Limits, Lower: Not available.
Upper: Not available.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Not available.

Section 7 - HANDLING and STORAGE
  Handling:
Not available.
Storage:
Not available.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Personal Protective Equipment Eyes: Not available.
Skin:
Not available.
Clothing:
Not available.
Respirators:
Not available.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Not available.
Appearance: after melting, clear brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Vapor Density: Not available.
Evaporation Rate: Not available.
Viscosity: Not available.
Boiling Point: 287.0 - 288.0 deg C @ 760.00mm Hg
Freezing/Melting Point: 0 deg C
Decomposition Temperature: Not available.
Solubility: Not available.
Specific Gravity/Density: 1.0420g/cm3
Molecular Formula: C12H11N
Molecular Weight: 169.23

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Not available.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 620-95-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-benzylpyridine, 97% - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA.
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  For further information, contact Fisher Scientific.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
CDG/CPL
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IATA
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Dangerous Goods Code: 6.1(25C)
UN Number: 2810
Canadian TDG
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
WGK (Water Danger/Protection)
CAS# 620-95-1:
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
WHMIS: Not available.
CAS# 620-95-1 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 620-95-1 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:2933399090

概述:
2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:53.65

2、   摩尔体积(cm3/mol):162.0

3、   等张比容(90.2K):412.4

4、   表面张力(dyne/cm):41.9

5、   极化率10-24cm3):21.27

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积12.9

7.重原子数量:13

8.表面电荷:0

9.复杂度:138

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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