3,5-二甲基异噁唑-4-羧酸

3,5-二甲基异噁唑-4-羧酸 基本信息
CAS号 2510-36-3 分子式 C6H7NO3
分子量 141.12500 精确质量 　141.04300
PSA 　63.33000 LogP 　0.98960
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2510-36-3
3D弹球模型：
立即前往扯扯看
分子式：
C6H7NO3
分子量：
141.12500
中文名称：
3,5-二甲基异噁唑-4-羧酸
英文名称：
3,5-dimethyl-1,2-oxazole-4-carboxylic acid
中文别名：
3,5-二甲基异噁唑-4-羧酸;
3,5-二甲基异恶唑-4-甲酸;
3,5-二甲基异恶唑-4-羧酸;
3,5-二甲基异噁唑-4-甲酸
英文别名：
3,5-dimethyl-1,2-oxazole-4-carboxylic acid;
3,5-Dimethyl-4-isoxazolecarboxylic acid;
3,5-Dimethyl-isoxazol-4-carbonsaeure;
dimethyl-1,2-oxazole-4-carboxylic acid;
3,5-Dimethylisoxazole-4-carboxylic acid;
4-Isoxazolecarboxylic acid,3,5-dimethyl;
3,5-Dimethyl-4-isoxazolylcarboxylic acid;
3,5-dimethyl-4-carboxylic acid-isoxazole;
3,5-dimethylisoxazolecarboxylic acid;
3,5-Dimethylisoxazole-4-carboxylicacid;
3,5-Dimethylisoxasole-4-carboxylic acid
精确分子量/精确质量：
141.04300
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。
贝尔斯坦号/MDL：
MFCD00051657
EINECS：
219-724-5
PubChem：
24882880
InChI：
InChI=1/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)/p-1

物化性质展开↓

外观与性状：
淡米色粉末
密度：
1.276g/cm3
熔点：
141-145 °C(lit.)
沸点：
301.8ºC at 760mmHg
闪点：
136.3ºC
蒸汽压：
0.000455mmHg at 25°C
存储条件/存储方法：

保持容器密封，放入紧密的出藏器内，储存在阴凉，干燥的地方     

稳定性相关：

常温常压下稳定，避免氧化剂，酸，酸性氧化物和酸酐接触

其它信息：

1.      性状：固体

2.      密度（g/mL, ,20℃）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：140-142

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC  30mmHg）：未确定

7.      折射率（n20/D）：未确定

8.      闪点（ºC）：未确定

9.      比旋光度（）：未确定

10.   自燃点或引燃温度（ºC）：未确定

11.   蒸气压（Pa,20ºC）：未确定

12.   饱和蒸气压（kPa, 0ºC）：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：
2934999090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
20/21/22
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 10557-82-1

    3,4,5-三甲基噁唑

  • →

  • 2510-36-3

    3,5-二甲基异噁唑-4-羧酸

  • 19788-36-4

    (3,5-二甲基-4-异恶唑基)甲醇

  • →

  • 2510-36-3

    3,5-二甲基异噁唑-4-羧酸

  • 300-87-8

    3,5-二甲基异唑

  • →

  • 2510-36-3

    3,5-二甲基异噁唑-4-羧酸

毒理性展开↓

生态数据：

对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: 3 5-Dimethylisoxazole-4-carboxylic acid Material Safety Data Sheet
Synonym: None Known
CAS: 2510-36-3
Section 1 - Chemical Product   MSDS Name:3 5-Dimethylisoxazole-4-carboxylic acid Material Safety Data Sheet
Synonym:None Known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2510-36-3 3,5-Dimethylisoxazole-4-carboxylic aci 98 219-724-5
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. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. 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 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
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# 2510-36-3: 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:
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: Powder
Color: light beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 140 - 142 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: C6H7NO3
Molecular Weight: 141.0539
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Acids, acid chlorides, acid anhydrides, oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2510-36-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethylisoxazole-4-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
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# 2510-36-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2510-36-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2510-36-3 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↓

分子结构数据

1、   摩尔折射率：33.22

2、   摩尔体积（m3/mol）：110.5

3、   等张比容（90.2K）：292.8

4、   表面张力（dyne/cm）：49.2

5、 极化率（10-24cm3）：13.17

计算化学数据

1.疏水参数计算参考值（XlogP）:0.7

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:10

8.表面电荷:0

9.复杂度:148

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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