茜素紫

茜素紫 基本信息
CAS号 2103-64-2 分子式 C20H12O7
分子量 364.30500 精确质量  364.05800
PSA  116.45000 LogP  3.07700

基本信息 展开↓

CAS号:
2103-64-2
3D弹球模型:
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分子式:
C20H12O7
分子量:
364.30500
中文名称:
茜素紫
英文名称:
GALLEIN
中文别名:
茜素紫;
连苯三酚酞;
焦酚酞单水合物;
媒介紫 25;
4,5-二羟基荧光黄
英文别名:
GALLEIN;
MORDANT VIOLET 25;
Alizarin violet;
ANTHRACENE VIOLET;
ALIZARIN VIOLET;
(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid;
4',5'-dihydroxyfluorescein;
GALLIEN;
3',4',5',6'-tetrahydroxy-spiro[phthalan-1,9'-xanthen]-3-one;
Alizarinvio-letGBS;
3',4',5',6'-tetrahydroxyspiro(isobenzofuran-1(3H),9'-[9H]xanthene)-3-one;
SM-21 maleate;
3',4',5',6'-Tetrahydroxy-spiro[phthalan-1,9'-xanthen]-3-on;
Callein;
Mordant Violet 25;
pyrogallophthalein;
3',4',5',6'-Tetrahydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
精确分子量/精确质量:
364.05800
极性分子表面积/PSA:
116.45000
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。
EINECS:
218-272-6
InChI:
The Key: PHLYOKFVXIVOJC-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


由连苯三酚与苯酐反应而得。将148g苯酐和126g连苯三酚缓缓加热,液化后搅拌下继续升温至190-200℃,4-5h后,反应物浓渐变稠直至无法搅拌时为止。冷却后用热水洗涤产物,加10%氢氧化铵溶液溶解,滤去不溶物。滤液用盐酸酸化,析出棕色沉淀。过滤,温水洗涤。再用氨水重结晶操作一次得到约100g成品。

合成制备方法


由连苯三酚与苯酐反应而得。将148g苯酐和126g连苯三酚缓缓加热,液化后搅拌下继续升温至190-200℃,4-5h后,反应物浓渐变稠直至无法搅拌时为止。冷却后用热水洗涤产物,加10%氢氧化铵溶液溶解,滤去不溶物。滤液用盐酸酸化,析出棕色沉淀。过滤,温水洗涤。再用氨水重结晶操作一次得到约100g成品。


用途简介


1.作酸碱指标剂,pH3.8(棕黄)-6.6(玫瑰红);作络合指示剂,滴定铋和锆,测定尿中磷酸盐。该品与四价锡旦鲜红色,是测定锡的灵敏试剂。

用途


1.作酸碱指标剂,pH3.8(棕黄)-6.6(玫瑰红);作络合指示剂,滴定铋和锆,测定尿中磷酸盐。该品与四价锡旦鲜红色,是测定锡的灵敏试剂。

物化性质展开↓

密度:
1.81g/cm3
沸点:
687.4ºC at 760mmHg
闪点:
255.2ºC
折射率:
1.865
蒸汽压:
1.57E-19mmHg at 25°C
稳定性相关:

1.含1.5分子结晶水者为棕红色结晶或粉末。不含结晶水是为绿黄色。约在180℃时失去结晶水,在180℃以上变黑,到300℃时也不熔化。溶于醇、丙酮及稀碱溶液,微溶于乙醚,几乎不溶于水,苯和氯仿。在强酸介质中呈现黄色,在微酸性中呈玫瑰红色,中性介质中呈淡紫色,在强碱性介质中呈紫色再为黄色。

其它信息:

1.      性状:棕红色结晶或粉末

2.      密度(g/mL,20ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压);未确定

6.      沸点(ºC,12mmHg):未确定

7.      折射率:未确定

8.      闪点(ºF):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):

11.   蒸气压(kPa,0ºC):未确定

12.   饱和蒸气压(kPa,20ºC):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:溶于醇、丙酮及稀碱溶液,微溶于乙醚,几乎不溶于水,苯和氯仿

安全信息展开↓

海关代码:
2932999099

合成路线查看所有的合成路线

  • 85-44-9

    苯酐

  • +

  • 87-66-1

    邻苯三酚

  • ~66%

  • 2103-64-2

    茜素紫

  • 85-44-9

    苯酐

  • +

  • 108-46-3

    间苯二酚

  • ~46%

  • 2103-64-2

    茜素紫

  • 85-44-9

    苯酐

  • +

  • 149-91-7

    没食子酸

  • 2103-64-2

    茜素紫

化学图谱

  1. 棓因核磁图(1HNMR)

  2. 棓因核磁图(13CNMR)

  3. 棓因质谱(MS)

  4. 棓因红外图谱(IR2)

  5. 棓因红外图谱(IR1)

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MSDS 展开↓

Name: Gallein 1-Hydrate Material Safety Data Sheet
Synonym: None
CAS: 2103-64-2
Section 1 - Chemical Product   MSDS Name:Gallein 1-Hydrate Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2103-64-2 Spiroisobenzofuran-1(3h),9'-9hxanthen- 100 218-272-6
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. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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 immediately.
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:
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.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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 or absorb material, then place into a suitable clean, dry, closed 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. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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# 2103-64-2: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C20H12O7.H2O
Molecular Weight: 382.32

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2103-64-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Spiroisobenzofuran-1(3h),9'-9hxanthen-3-one,3',4',5',6'-tetr - 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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 2103-64-2: No information available.
Canada
CAS# 2103-64-2 is listed on Canada's DSL List.
CAS# 2103-64-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2103-64-2 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2932999099

概述:
2932999099. 其他仅含氧杂原子的杂环化合物. 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:
2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. 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:91.05

2、   摩尔体积(cm3/mol):201.1

3、   等张比容(90.2K):670.0

4、   表面张力(dyne/cm):123.1

5、 极化率(10-24cm3):36.09

计算化学数据


1.疏水参数计算参考值(XlogP):2.7

2.氢键供体数量:4

3.氢键受体数量:7

4.可旋转化学键数量:0

5.互变异构体数量:27

6.拓扑分子极性表面积116

7.重原子数量:27

8.表面电荷:0

9.复杂度:579

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

上下游相关产品

上游产品

更多
  • 85-44-9

    苯酐

  • 87-66-1

    邻苯三酚

  • 108-46-3

    间苯二酚

  • 149-91-7

    没食子酸

下游产品

更多
  • 122335-84-6

    (4',5',6'-triacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

  • 54750-05-9

    2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzoic acid

  • 144-62-7

    草酸

  • 88-99-3

    邻苯二甲酸

  • 99420-08-3

    9H-Xanthen-9-one, 3,4,5,6-tetrahydroxy-

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