5-甲基-3-苯基-4-异唑甲酰氯

5-甲基-3-苯基-4-异唑甲酰氯 基本信息
CAS号 16883-16-2 分子式 C11H8ClNO2
分子量 221.64000 精确质量  221.02400
PSA  43.10000 LogP  3.02900

基本信息 展开↓

CAS号:
16883-16-2
3D弹球模型:
立即前往扯扯看
分子式:
C11H8ClNO2
分子量:
221.64000
中文名称:
5-甲基-3-苯基-4-异唑甲酰氯
英文名称:
5-Methyl-3-Phenylisoxazole-4-Carbonyl Chloride
中文别名:
5-甲基-3-苯基-4-异唑甲酰氯;
5-甲基-3-苯基-4-异恶唑酰氯;
5-甲基-3-苯基异噁唑-4-甲酰氯
英文别名:
5-Methyl-3-Phenylisoxazole-4-Carbonyl Chloride;
5-Methyl-3-phenylisoxazole-4-carbonyl chloride;
5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
精确分子量/精确质量:
221.02400
极性分子表面积/PSA:
43.10000
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:
MFCD00052205
EINECS:
240-915-4
InChI:
InChI=1/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3

生产制备方法及用途展开↓

制备方法


用作苯唑青霉素钠中间体

用途简介


用途


 用作苯唑青霉素钠中间体

物化性质展开↓

密度:
1.27
熔点:
24 °C
沸点:
371.9ºC at 760mmHg
闪点:
>100
折射率:
1.562
蒸汽压:
9.97E-06mmHg at 25°C
存储条件/存储方法:

常温密闭避光,通风干燥惰性气体下

稳定性相关:

常温常压下稳定

避免的物料:水分/潮湿 氧化物 碱

其它信息:

1. 性状:未确定

2. 密度(g/mL,25/4):1.27

3. 相对蒸汽密度(g/mL,空气=1未确定

4. 熔点(ºC):24

5. 沸点(ºC,常压):未确定

6. 沸点(ºC,5.2kPa): 未确定

7. 折射率: 未确定

8. 闪点(ºC):>100

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↓

包装等级:
II
风险类别:
8
海关代码:
2934999090
危险类别码:
R22;R34
安全说明:
S26-S36/37/39-S45-S26/36/37/39/45-S20
安全标志:
S20:使用时,不得同时饮食。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
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)。
:
危险标志:
C:Corrosive;

合成路线查看所有的合成路线

  • 1136-45-4

    5-甲基-3-苯基-4-异恶唑甲酸

  • ~92%

  • 16883-16-2

    5-甲基-3-苯基-4-异唑甲酰氯

  • 932-90-1

    苯甲醛肟

  • 16883-16-2

    5-甲基-3-苯基-4-异唑甲酰氯

  • 698-16-8

    邻氯苯甲醛肟

  • 16883-16-2

    5-甲基-3-苯基-4-异唑甲酰氯

毒理性展开↓

生态数据:

通常对水体是稍微有害的,不要将未稀释或大量产品接触地下水,水道或污水系统,未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: 5-Methyl-3-phenylisoxazole-4-carbonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS: 16883-16-2
Section 1 - Chemical Product   MSDS Name:5-Methyl-3-phenylisoxazole-4-carbonyl chloride 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
16883-16-2 5-Methyl-3-phenylisoxazole-4-carbonyl 97% 240-915-4
Hazard Symbols: C
Risk Phrases: 22 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Harmful if swallowed. Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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.

Section 7 - HANDLING and STORAGE
  Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store under nitrogen.

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# 16883-16-2: 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: Solid
Color: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 24 - 25 deg C
Autoignition Temperature: Not available.
Flash Point: > 100 deg C (> 212.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.27
Molecular Formula: C11H8ClNO2
Molecular Weight: 222

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 16883-16-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methyl-3-phenylisoxazole-4-carbonyl chloride - 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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 22 Harmful if swallowed.
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 16883-16-2: No information available.
Canada
CAS# 16883-16-2 is listed on Canada's NDSL List.
CAS# 16883-16-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16883-16-2 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2934999090

概述:
2934999090. 其他杂环化合物. 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
摘要/Summary:
2934999090. other heterocyclic compounds. 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


 

分子性质数据:

1   摩尔折射率:56.30

2   摩尔体积m3/mol):173.4

3   等张比容90.2K):450.2

4   表面张力3.0 dyne/cm):45.4

5   极化率0.5 10-24cm3):22.32

 

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:3

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43.1

7.重原子数量:15

8.表面电荷:0

9.复杂度:241

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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