5,5'-亚甲基二水杨酸

5,5'-亚甲基二水杨酸 基本信息
CAS号 122-25-8 分子式 C15H12O6
分子量 288.25200 精确质量  288.06300
PSA  115.06000 LogP  2.08500

基本信息 展开↓

CAS号:
122-25-8
3D弹球模型:
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分子式:
C15H12O6
分子量:
288.25200
中文名称:
5,5'-亚甲基二水杨酸
英文名称:
5,5‘-Methylenedisalicylic acid
中文别名:
5,5'-亚甲基二水杨酸;
5,5’-亚甲基二水杨酸
英文别名:
5,5‘-Methylenedisalicylic acid;
5,5'-Methylenedisalicylic acid;
5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid;
5,5'-Methylenebis(2-hydroxybenzoic acid);
5,5′-Methylenedisalicylic acid
精确分子量/精确质量:
288.06300
极性分子表面积/PSA:
115.06000
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:
MFCD00016506
EINECS:
204-530-5
InChI:
InChI=1/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)/p-2

物化性质展开↓

外观与性状:
奶油色粉末
密度:
1.511 g/cm3
熔点:
235-242 °C
沸点:
569.6ºC at 760 mmHg
闪点:
312.3ºC
水溶解性:
insoluble
蒸汽压:
8.19E-14mmHg at 25°C
其它信息:

1.        熔点():235-242°C

2.        溶解性:不溶于水

安全信息展开↓

海关代码:
2918290000
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 128626-47-1

    128626-47-1

  • ~91%

  • 122-25-8

    5,5'-亚甲基二水杨酸

  • 50-00-0

    甲醛

  • +

  • 69-72-7

    水杨酸

  • ~87%

  • 122-25-8

    5,5'-亚甲基二水杨酸

  • 7647-01-0

    氯化氢

  • +

  • 50-00-0

    甲醛

  • +

  • 69-72-7

    水杨酸

  • 122-25-8

    5,5'-亚甲基二水杨酸

化学图谱

  1. 亚甲基二水杨酸质谱(MS)

  2. 亚甲基二水杨酸红外图谱(IR1)

  3. 亚甲基二水杨酸红外图谱(IR2)

  4. 亚甲基二水杨酸核磁图(13CNMR)

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MSDS 展开↓

Name: 5 5 -Methylenedisalicylic Acid 95% Material Safety Data Sheet
Synonym: None Known
CAS: 122-25-8
Section 1 - Chemical Product   MSDS Name:5 5 -Methylenedisalicylic Acid 95% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
122-25-8 5,5'-Methylenedisalicylic Acid 95% 204-530-5
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.
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: 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. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. 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. Use only in a chemical fume hood.
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# 122-25-8: 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: Crystals
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 238 deg C (dec)
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C15H12O6
Molecular Weight: 288.0804

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 122-25-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5,5'-Methylenedisalicylic 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# 122-25-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 122-25-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 122-25-8 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:2918290000

概述:
2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary:
HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


 五、分子性质数据:

1、  摩尔折射率:73.19

2、  摩尔体积m3/mol190.7

3、  等张比容90.2K572.6

4、  表面张力dyne/cm81.1

5、  介电常数:

6、  偶极距10-24cm3

7、  极化率:29.01

 

计算化学数据


1.疏水参数计算参考值(XlogP):3.3

2.氢键供体数量:4

3.氢键受体数量:6

4.可旋转化学键数量:4

5.互变异构体数量:10

6.拓扑分子极性表面积115

7.重原子数量:21

8.表面电荷:0

9.复杂度:360

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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