3-苯甲酰基吡啶

3-苯甲酰基吡啶 基本信息
CAS号 5424-19-1 分子式 C12H9NO
分子量 183.20600 精确质量  183.06800
PSA  29.96000 LogP  2.31260

基本信息 展开↓

CAS号:
5424-19-1
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:
3-苯甲酰基吡啶
英文名称:
3-Benzoylpyridine
中文别名:
3-苯甲酰基吡啶;
苯基-3-吡啶基甲酮;
3-苯甲酰吡啶
英文别名:
3-Benzoylpyridine;
phenyl(pyridin-3-yl)methanone
精确分子量/精确质量:
183.06800
极性分子表面积/PSA:
29.96000
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:
MFCD00006394
EINECS:
226-561-3
PubChem:
24891593
BRN:
120234
InChI:
InChI=1/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H

物化性质展开↓

外观与性状:
白色至淡黄色晶体
密度:
1.139g/cm3
熔点:
36-40 °C(lit.)
沸点:
307 °C(lit.)
闪点:
302 °F
折射率:
1.606 (25ºC)
存储条件/存储方法:

 常温,避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:未确定

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):36-40

5.       沸点(ºC,常压):307

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºF):302

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
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S37/39
RTECS号:
OB6401000
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。
:
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 6270-47-9

    苯基吡啶-3-基甲醇

  • ~99%

  • 5424-19-1

    3-苯甲酰基吡啶

  • 1120-90-7

    3-碘吡啶

  • +

  • 201230-82-2

    carbon monoxide

  • +

  • 98-80-6

    苯硼酸

  • ~99%

  • 5424-19-1

    3-苯甲酰基吡啶

  • 5005-40-3

    2-piperidino-2-phenylacetonitrile

  • ~98%

  • 5424-19-1

    3-苯甲酰基吡啶

化学图谱

  1. 3-苯甲酰吡啶红外图谱(IR1)

  2. 3-苯甲酰吡啶红外图谱(IR2)

  3. 3-苯甲酰吡啶红外图谱(IR3)

  4. 3-苯甲酰吡啶质谱(MS)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OB6401000
CHEMICAL NAME :
Ketone, phenyl 3-pyridyl
CAS REGISTRY NUMBER :
5424-19-1
BEILSTEIN REFERENCE NO. :
0120234
LAST UPDATED :
199712
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C12-H9-N-O
MOLECULAR WEIGHT :
183.22
WISWESSER LINE NOTATION :
T6NJ CVR

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 :
460 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 14,551,1971
毒理学数据:

急性毒性数据:

大鼠腹膜LD50460mg/kg,毒性作用的描述没有报告除此以外的其他致死剂量值。

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境.

MSDS 展开↓

Name: 3-Benzoylpyridine 97% Material Safety Data Sheet
Synonym: Phenyl-3-pyridyl ketone; Ketone, phenyl 3-pyridyl; Methanone, phenyl-3-pyridinyl-; Pyridine, 3-benzoyl-; 3-Pyridyl phenyl keton
CAS: 5424-19-1
Section 1 - Chemical Product   MSDS Name:3-Benzoylpyridine 97% Material Safety Data Sheet
Synonym:Phenyl-3-pyridyl ketone; Ketone, phenyl 3-pyridyl; Methanone, phenyl-3-pyridinyl-; Pyridine, 3-benzoyl-; 3-Pyridyl phenyl keton

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5424-19-1 3-Benzoylpyridine 97 226-561-3
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
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: Immediately 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:
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 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation.
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# 5424-19-1: 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: Chunks
Color: white to pale yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 307 deg C @ 760.00mmHg
Freezing/Melting Point: 36.00 - 40.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: 150 deg C ( 302.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
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, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, chloride fumes.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5424-19-1: OB6401000 LD50/LC50:
Not available.
Carcinogenicity:
3-Benzoylpyridine - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 5424-19-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5424-19-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5424-19-1 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:54.13

2   摩尔体积m3/mol160.7

3   等张比容(90.2K):421.0

4   表面张力dyne/cm47.0

5   极化率10-24cm321.46

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:2

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30

7.重原子数量:14

8.表面电荷:0

9.复杂度:197

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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