125-20-2 (百里香酚酞,Thymolphthalein)

CAS号:
125-20-2
中文名称:
百里香酚酞
英文名称:
Thymolphthalein
安全信息:
分子式:
C28H30O4
分子量:
430.54
简介:
百里香酚酞(Thymolphthalein)是一种酸碱(pH)指示剂。其过渡范围约为pH 9.3-10.5。 低于此pH值,它是无色的; 高于此PH值,它是蓝色的。一般指百里酚酞,白色结晶性粉末。易溶于乙醚、丙酮、硫酸和碱溶液,不溶于水。使用时常配成0.1%的90%乙醇溶液。也常与其他指示剂配成温柔合指示剂,使其变色范围更窄,观察更清晰

百里香酚酞(125-20-2)名称与标识符

名称

中文别名:
百里香酚酞;百里酚酞;麝香草酚酞;麝香草酚酜;百里酚酞, 指示剂;百里香酚酞,ind 生物级;瑞香酚酞;麝香草酚酞 百里香酚酞;5',5''-二异丙基-2',2''-二甲基酚酞;5′,5′′-二异丙基-2′,2′′-二甲基酚酞;百里酚肽;百里酚酞 溶液;百里香酚酞,AR;百里酚酞, ACS;麝香草酚酞, ACS;麝香草酚酞 (0.1%于乙醇(约95%)中);
英文别名:
Thymolphthalein;3,3-bis(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-1(3H)-Isobenzofuranone;3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-1(3h)-isobenzofuranon;thymolphtaleine;2',2''-DIMETHYL-5,5''-DI-ISO-PROPYLPHENOLPHTHALEIN;5',5''-DIISOPROPYL-2',2''-DIMETHYLPHENOLPHTHALEIN;5',5''-DIISOPROPYL-2',2''-DIMETHYLPHENOLPHTHALIEN;THYMOLPHTHALEIN PH INDICATOR GR ACS;Thymolphthalein,indicator,pure250GR;Thymolphthalein,indicator,pure50GR;3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one;3,3-Bis(4-hydroxy-2-Meth-yl-5-isopropylphenyl)phthalide;5′,5″-Diisopropyl-2′,2″-diMethylphenolphth- alein;DithyMolphthalide;IND;indicator;ThyMolphthalein ;ThyMolphthalein, ACS reagent;3,3-Bis(4-hydroxy-5-isopropyl-o-tolyl)phthalide;VEGP;Nsc2186;ThymolphthaleinGr;TIMTEC-BB SBB008946;THYMOLPHTHALEIN, ACS;Thymolphthalein p.a.;indicator,pure10GR;TP;

标识符

MDL:
MFCD00005909
InChIKey:
LDKDGDIWEUUXSH-UHFFFAOYSA-N
Inchi:
1S/C28H30O4/c1-15(2)20-13-25(29)17(5)11-23(20)28(22-10-8-7-9-19(22)27(31)32-28)24-12-18(6)26(30)14-21(24)16(3)4/h7-16,29-30H,1-6H3
SMILES:
CC(C)C1=CC(=C(C)C=C1O)C2(C3=CC=CC=C3C(=O)O2)C4=C(C)C=C(C(=C4)C(C)C)O
BRN:
359413

百里香酚酞(125-20-2)物化性质

实验特性

  • LogP : 6.42370
  • PSA : 66.76000
  • Merck : 9401
  • 折射率 : 1.6400 (estimate)
  • 水溶性 : 不溶
  • 沸点 : 504.79°C (rough estimate)
  • 熔点 : 248-254 °C
    251-253 °C (lit.)
  • 闪点 : 74 °F
  • FEMA : 2160
  • 溶解度 : ethanol: clarity passes test
  • 颜色与性状 : 白色或微黄色结晶性粉末
  • 溶解性 : 溶于醇和酮,溶于硫酸显示红色,溶于碱显示蓝色,不溶于水。
  • 敏感性 : 对湿度敏感
  • 酸度系数(pKa) : 9.70, 10.0(at 25℃)
  • 最大波长(λmax) : 592nm, 396nm, 598nm
  • 酸碱指示剂变色ph值范围 : 9.3(colourless)-10.5(blue)
  • 密度 : 0.92 g/mL at 25 °C

计算特性

  • 精确分子量 : 430.21400
  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 4
  • 同位素质量 : 430.21440943 g/mol
  • 重原子数量 : 32
  • 复杂度 : 636
  • 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) : 6.8
  • 互变异构体数量 : 45
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 66.8
  • 分子量 : 430.5

百里香酚酞(125-20-2)国际标准相关数据

EINECS:
204-729-7

百里香酚酞(125-20-2)海关数据

海关编码:
29322980
海关数据:

中国海关编码:

2932209090

概述:

2932209090. 其他内酯. 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:

2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

百里香酚酞(125-20-2)生产方法和用途

用途:
酸碱指示剂,检验血液用试剂,色谱分析。
生产方法:
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,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。

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百里香酚酞(125-20-2)相关文献

百里香酚酞(125-20-2)参考资料

Reaxys RN:
359413
Beilstein:
18(1)381

百里香酚酞(125-20-2) MSDS

基础信息

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 NamecontentEINECS#
125-20-2Thymolphthalein100.0204-729-7
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