百里酚酞

百里酚酞 基本信息
CAS号 125-20-2 分子式 C28H30O4
分子量 430.53500 精确质量  430.21400
PSA  66.76000 LogP  6.42370

基本信息 展开↓

CAS号:
125-20-2
3D弹球模型:
立即前往扯扯看
分子式:
C28H30O4
分子量:
430.53500
中文名称:
百里酚酞
英文名称:
Thymolphthalein
中文别名:
百里酚酞;
麝香草酚麸;
5',5''-二异丙基-2',2''-二甲基酚酞;
麝香草酚酞;
百里香酚酞
英文别名:
Thymolphthalein;
3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
精确分子量/精确质量:
430.21400
极性分子表面积/PSA:
66.76000
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:
MFCD00005909
EINECS:
204-729-7
BRN:
359413
InChI:
InChI=1/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3

生产制备方法及用途展开↓

制备方法


1.将麝香草酚、邻苯二甲酸酐和无水氯化锌混合,加热。加入乙醚及苯。在水浴上加热回流,倾出上层溶剂,向固体物中加入甲醇,加热。用甲醇抽提剩余的固体物,滴加水出现沉淀、冷却,便得纯品麝香草酚酞。 2.将百里酚、邻苯二甲酸酐和无水氯化锌混合,搅拌下加热至105~110℃,保温6~8h进行反应: 反应结束后,先冷却,然后加入少量乙醚和苯,水浴加热回流,使未反应的百里酚完全溶解。冷却结晶,分出上层溶剂,在结晶中加入甲醇,抽提产物,收集提取液,往提取液中滴加水至沉淀析出即停止,冷却结晶,即为百里香酚酞。根据纯品要求,可再用热甲醇重复抽提、滴水析出过程。

合成制备方法


1.将麝香草酚、邻苯二甲酸酐和无水氯化锌混合,加热。加入乙醚及苯。在水浴上加热回流,倾出上层溶剂,向固体物中加入甲醇,加热。用甲醇抽提剩余的固体物,滴加水出现沉淀、冷却,便得纯品麝香草酚酞。

2.将百里酚、邻苯二甲酸酐和无水氯化锌混合,搅拌下加热至105~110℃,保温6~8h进行反应:

反应结束后,先冷却,然后加入少量乙醚和苯,水浴加热回流,使未反应的百里酚完全溶解。冷却结晶,分出上层溶剂,在结晶中加入甲醇,抽提产物,收集提取液,往提取液中滴加水至沉淀析出即停止,冷却结晶,即为百里香酚酞。根据纯品要求,可再用热甲醇重复抽提、滴水析出过程。

用途简介


1.用作pH值指示剂,变色范围为pH值9.4-10.6,由无色变蓝色。酸碱指示剂,用于血液检验。

用途


1.用作pH值指示剂,变色范围为pH值9.4-10.6,由无色变蓝色。酸碱指示剂,用于血液检验。

物化性质展开↓

外观与性状:
白色结晶粉末
密度:
0.92 g/mL at 25 °C
熔点:
251-253 °C(lit.)
沸点:
571.6ºC at 760 mmHg
闪点:
74 °F
水溶解性:
insoluble
折射率:
1.612
蒸汽压:
1.15E-13mmHg at 25°C
存储条件/存储方法:

贮存:密封保存。

稳定性相关:

基本性质:遇酸碱变色

其它信息:

1.性状:无色针状结晶或白色至淡黄色结晶性粉末。

2.熔点:251-252℃(分解)

3.溶解性:溶于乙醇、丙酮,溶于稀碱呈蓝色,溶于硫酸呈胭脂红色,不溶于水。

安全信息展开↓

包装等级:
II
风险类别:
3
海关代码:
29322980
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R40
安全说明:
S7-S16-S36/37-S24/25-S22
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
危险标志:
Xn:Harmful

合成路线查看所有的合成路线

  • 85-44-9

    苯酐

  • +

  • 89-83-8

    百里酚

  • ~90%

  • 125-20-2

    百里酚酞

化学图谱

  1. 百里酚肽质谱(MS)

  2. 百里酚肽红外图谱(IR1)

  3. 百里酚肽红外图谱(IR2)

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MSDS 展开↓

Name: Thymolphthalein indicator Material Safety Data Sheet
Synonym: Non
CAS: 125-20-2
Section 1 - Chemical Product   MSDS Name:Thymolphthalein indicator Material Safety Data Sheet
Synonym:Non

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
125-20-2 Thymolphthalein 100.0 204-729-7
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:
Dust may cause mechanical irritation.
Skin:
May cause skin irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
Inhalation of dust may cause respiratory tract irritation.
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 immediately.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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 if cough or other symptoms appear.
Notes to Physician:

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. Dusts at sufficient concentrations can form explosive mixtures with air. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Use with adequate ventilation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 125-20-2: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 250 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: Insoluble in water.
Specific Gravity/Density:
Molecular Formula: C28H30O4
Molecular Weight: 430.2076

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizers.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 125-20-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Thymolphthalein - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
No data

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# 125-20-2: 2
Canada
CAS# 125-20-2 is listed on Canada's DSL List.
CAS# 125-20-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 125-20-2 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:126.12

2、   摩尔体积(cm3/mol):362.4

3、   等张比容(90.2K):961.6

4、   表面张力(dyne/cm):49.5

5、   极化率(10-24cm3):50.00

计算化学数据


1.疏水参数计算参考值(XlogP):6.8

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:45

6.拓扑分子极性表面积66.8

7.重原子数量:32

8.表面电荷:0

9.复杂度:636

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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