16883-16-2

(5-甲基-3-苯基-4-异恶唑酰氯,5-Methyl-3-phenylisoxazole-4-carbonyl chloride)
5-甲基-3-苯基-4-异恶唑酰氯
5-Methyl-3-phenylisoxazole-4-carbonyl chloride
16883-16-2
C11H8ClNO2
221.6397
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:5-甲基-3-苯基-4-异恶唑酰氯结构式
5-甲基-3-苯基-4-异恶唑酰氯MOL
85624

名称和标识符

MDLMFCD00052205
InChIKeyHXEVQMXCHCDPSO-UHFFFAOYSA-N
Inchi1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
SMILESClC(C1=C(C([H])([H])[H])ON=C1C1C([H])=C([H])C([H])=C([H])C=1[H])=O

别名信息

- 中文别名 -

  • 5-甲基-3-苯基-4-异恶唑酰氯
  • 苯甲异恶唑酰氯
  • 5-甲基-3-苯基-4-恶唑酰氯
  • 5-甲基-3-苯基异噁唑-4-甲酰氯
  • 5-甲基-3-苯基-4-异唑甲酰氯
  • 5-甲基-3-苯基异唑-4-甲酰氯
  • 2,6-二甲基-2-羟基苯甲醛
  • 3-苯基-5-甲基异恶唑-4-碳酰氯
  • 5-甲基-3-苯基-4-异噁唑甲酰氯
  • 5-甲基-3-苯基-4-异噁唑酰氯
  • 5-甲基-3-苯基异恶唑-4-羰酰氯
  • 5-甲基-3-苯基异唑-4-甲酰氯
  • 5-甲基-3-苯基-1,2-恶唑-4-甲酰氯
  • P酰氯
  • 5-甲基-8-苯基-4-异唑甲酰氯
  • 3-苯基-5-甲基-4-异噁唑酰氯
  • 5-甲基-8-苯基-4-异噁唑甲酰氯

- 英文别名 -

  • 5-Methyl-3-phenylisoxazole-4-carbonyl chloride
  • 5-Methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
  • 3-PHENYL-5-METHYL-ISOXAZOLE-4-CARBONYL
  • 5-METHYL-3-PHENYL-4-CHLOROCARBONYL ISOXAZOLE
  • 3-Phenyl-5-methyl-4-isoxazolecarbonylchloride
  • 3-Phenyl-5-methylisoxazol-4-carboxyl chloride
  • 5-Methyl-3-phenyl-4-isoxazolylcarbonylchloride
  • PMIC CHLORIDE
  • BUTTPARK 43\57-11
  • 5-Methyl-3-Phenylisoxazole-4-C
  • 5-methyl-3-phenyl-4-isoxazolecarbonylchlorid
  • 5-Methyl-3-phenyl-4-isoxazolecarbonylchloride
  • 3-PHENYL-5-METHYLISOXAZOLE-4-CARBONYL CHLORIDE
  • 4-Isoxazolecarbonylchloride, 5-Methyl-3-phenyl-
  • 5-methyl-3-phenyl-1,2-oxazole-4-carbonylchloride
  • 4-Isoxazolecarbonyl chloride, 5-methyl-3-phenyl-
  • 97OT2T1W6V
  • 5-methyl-3-phenyl-4-isoxazolecarbonyl chloride
  • PubChem8723
  • DSSTox_CID_31452
  • DSSTox_RID_97338
  • DSSTox_GSID_57663
  • Jsp003419
  • CAS-16883-16-2
  • 5-methyl-3-phenyl-4-isoxazolecarbonyl chloride, AldrichCPR
  • M2996
  • 5-methyl-3-phenyl-isoxazole-4-carboxylic acid chloride
  • EINECS 240-915-4
  • CHEMBL3560398
  • HXEVQMXCHCDPSO-UHFFFAOYSA-N
  • MFCD00052205
  • 5-Methyl-3-phenyl-4-isoxazolylcarbonyl chloride
  • DTXCID7031452
  • Tox21_113795
  • AKOS002663611
  • 5-methyl-3-phenyl-4-isoxazole carbonyl chloride
  • Q27272030
  • 5-methyl-3-phenyl-4-isoxazoloyl chloride
  • 3-phenyl-5-methyl-4-isoxazolecarbonyl chloride
  • 5-methyl-3-phenyl- 4-isoxazoloyl chloride
  • NCGC00253671-01
  • A811026
  • W-107896
  • NS00025542
  • FT-0620631
  • SR-01000944783-1
  • 16883-16-2
  • 5-Methyl-3-phenylisoxazole-4-carbonylchloride
  • SCHEMBL892042
  • SR-01000944783
  • MS-20020
  • D95335
  • DTXSID6057663
  • EN300-307437
  • 5-Methyl-3-phenyl-isoxazole-4-carbonyl chloride
  • UNII-97OT2T1W6V
  • STK801388
  • STK801388
  • 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
  • 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
  • 3-Phenyl-5-methylisoxazole-4-carbonyl chloride
  • 3-Phenyl-5-methylisoxazole-4-carbonyl chloride
  • DB-043767
  • DB-043767
  • BBL028039
  • BBL028039
  • 5-METHYL-3-PHENYLISOXAZOLE-4-CARBONYL CHLORIDE
  • 5-METHYL-3-PHENYLISOXAZOLE-4-CARBONYL CHLORIDE

物化性质

实验特性

LogP3.02900
PSA43.10000
折射率1.562
沸点170°C/15mmHg(lit.)
熔点24-25 ºC
闪点>100
颜色与性状未确定
溶解性未确定
敏感性Moisture Sensitive
密度1.27

计算特性

精确分子量221.02400
氢键供体数量0
氢键受体数量3
可旋转化学键数量2
同位素质量221.024356
重原子数量15
复杂度241
同位素原子数量0
确定原子立构中心数量0
不确定原子立构中心数量0
确定化学键立构中心数量0
不确定化学键立构中心数量0
共价键单元数量1
疏水参数计算参考值(XlogP)2.9
互变异构体数量
表面电荷0
拓扑分子极性表面积43.1

国际标准相关数据

EINECS240-915-4

海关数据

海关编码2934999090
海关数据

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

Summary:

2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

生产方法和用途

用途用作苯唑青霉素钠中间体
生产方法用苯甲醛与盐酸羟胺在碱性条件下肟化,生成苯甲肟,然后以氯气氯化,得到苯甲肟氯,后者在碱作用下与乙酰乙酸乙酯环合并水解酯基,得5-甲基-3-苯基-4-异噁唑甲酸,最后以五氯化磷氯化得到该品。

专业数据库参考

PubChemId85624

参考资料

Reaxys RN164941

5-甲基-3-苯基-4-异恶唑酰氯 MSDS

基础信息

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 NamecontentEINECS#
16883-16-25-Methyl-3-phenylisoxazole-4-carbonyl97%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

产品用途

用作苯唑青霉素钠中间体

5-甲基-3-苯基-4-异恶唑酰氯推荐生产厂家

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