2,1-苯并异恶唑-3-羧酸

2,1-苯并异恶唑-3-羧酸 基本信息
CAS号 642-91-1 分子式 C8H5NO3
分子量 163.13000 精确质量 　163.02700
PSA 　63.33000 LogP 　1.52600
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
642-91-1
3D弹球模型：
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分子式：
C8H5NO3
分子量：
163.13000
中文名称：
2,1-苯并异恶唑-3-羧酸
英文名称：
2,1-benzoxazole-3-carboxylic acid
中文别名：
2,1-苯并异恶唑-3-羧酸;
4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, sodium salt, (2S,5R,6R)- (1:1);
Sodium (2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;
[(5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylato-kappaO]sodium hydrate (1:1);
cloxacillin sodium salt;
9-Anthrylcarboxaldehyde;
9-Anthracenecarbaldehyde;
AKOS B029849;
AKOS BBS-00003154;
Anthracene-9-Carboxaldehyde;
9-Anthraldehyde;
p-Tolyl phenyl sulfone;
Sulfone, phenyl p-tolyl;
p-(Phenylsulphonyl)toluene;
Phenyl p-tolyl sulphone;
trimercaptotriazine;
2,4,6-trimercaptotriazin8;
trithiocyanurbic acid;
cyanuric acid, trithio;
Trithiocyanuric acid;
6-mercapto-1,3,5-triazine-2,4(1h,3h)-dithione;
1,2,3-triazine-4,5,6-trithiol;
Rubber accelerator TCY;
Cross Linking Agent TCY(TTCA);
Cross Linking Agent TCY;
Cross Li
英文别名：
2,1-benzoxazole-3-carboxylic acid;
Anthroxansaeure;
2,1-Benzisoxazole-3-carboxylic acid;
F2167-0177;
2,1-Benzisoxazol-3-carboxylsaeure
精确分子量/精确质量：
163.02700
极性分子表面积/PSA：
63.33000
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/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-4H,(H,10,11)

物化性质展开↓

密度：
1.455g/cm3
熔点：
185ºC
沸点：
387.3ºC at 760 mmHg
闪点：
188ºC
折射率：
1.66

安全信息展开↓

海关代码：
2934999090
危险类别码：
R36/37/38
安全说明：
26-36/37/39
危险标志：
Xi

合成路线查看所有的合成路线

  • 610-33-3

    (2-nitro-phenyl)-glyoxylic acid

  • +

  • 7664-41-7

    液氨

  • →

  • 642-91-1

    2,1-苯并异恶唑-3-羧酸

  • 156547-11-4

    156547-11-4

  • →

  • 91-56-5

    吲哚-2,3-二酮

  • +

  • 642-91-1

    2,1-苯并异恶唑-3-羧酸

  • 7647-01-0

    氯化氢

  • +

  • 861301-20-4

    benz[c]isoxazole-3-carboxamide

  • →

  • 642-91-1

    2,1-苯并异恶唑-3-羧酸

MSDS 展开↓

Name: 2 1-Benzisoxazole-3-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS: 642-91-1
Section 1 - Chemical Product   MSDS Name:2 1-Benzisoxazole-3-carboxylic acid 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
642-91-1 2,1-Benzisoxazole-3-carboxylic acid 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
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 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:
Vacuum or sweep up material and place into a suitable disposal 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:
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# 642-91-1: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 196 - 198 deg C
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: C8H5NO3
Molecular Weight: 163
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 642-91-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,1-Benzisoxazole-3-carboxylic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 642-91-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 642-91-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 642-91-1 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：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↓

计算化学数据

1.疏水参数计算参考值（XlogP）:1.6

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积:63.3

7.重原子数量:12

8.表面电荷:0

9.复杂度:195

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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