6,8-Dibromocoumarin-3-carboxylate | 3855-87-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 6,8-Dibromocoumarin-3-carboxylate
• 英文别名: 6,8-dibromo-2-oxochromene-3-carboxylate
• CAS: 3855-87-6
• 化学式: C10H3Br2O4-
• 分子量: 346.94
• InChiKey: KJFIZDKBEUTEPR-UHFFFAOYSA-M

物化性质

• 熔点：
  221-224°C
• 沸点：
  483.2±45.0 °C(Predicted)
• 密度：
  2.178±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2932209090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P362,P403+P233,P501
• 危险性描述：
  H315,H319,H335

SDS

Name:	6 8-Dibromo-2-oxo-2h-chromene-3-carboxylic acid 95+ Material Safety Data Sheet
Synonym:	6,8-Dibromocoumarin-3-carboxylic aci
CAS:	3855-87-6

Section 1 - Chemical Product MSDS Name:6 8-Dibromo-2-oxo-2h-chromene-3-carboxylic acid 95+ Material Safety Data Sheet
Synonym:6,8-Dibromocoumarin-3-carboxylic aci

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
3855-87-6	6,8-Dibromo-2-oxo-2H-chromene-3-carbox	95+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. 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.

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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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 3855-87-6: Personal Protective Equipment Eyes: Not available.
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.

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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: 221 - 224 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: C10H4Br2O4
Molecular Weight: 348

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 3855-87-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6,8-Dibromo-2-oxo-2H-chromene-3-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 3855-87-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3855-87-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3855-87-6 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  6,8-Dichlorocoumarin-3-carboxylate 、 6,8-Dibromocoumarin-3-carboxylate 、 sodium hydroxide 、 、 盐酸 在 ice 、 ice water 、 crude product 、 水 作用下， 以 水 、 乙醇 为溶剂， 反应 2.0h， 以to obtain 6,8-dichlorocoumarin-3-carboxylic acid or 6,8-dibromocoumarin-3-carboxylic acid的产率得到6,8-二氯-2-氧代-2H-苯并吡喃-3-羧酸
  参考文献：
  名称：

  CONDENSATION PRODUCT OF THEANINE DERIVATIVE AND CARBOXYLIC ACID COUMARIN DERIVATIVE, ITS INTERMEDIATE, PREPARATION METHOD AND USE THEREOF

  摘要：

  本发明涉及一种由茶氨酸衍生物和羧酸香豆素衍生物缩合而成的式（I）化合物，以及式（II）和式（III）化合物，它们都是缩合产物的中间体，制备这些化合物的方法，包含这些化合物的药物组合物，以及它们在制备预防和治疗肿瘤、炎症、心血管疾病、免疫缺陷病等药物中的用途。其中，（Ia）R = CH3，R1 = H，R2 = H；（Ib）R = CH2CH3，R1 = H，R2 = H；（Ic）R = CH2CH3，R1 = Cl，R2 = H；（Id）R = CH2CH3，R1 = Br，R2 = H；（Ie）R = CH2CH3，R1 = F，R2 = H；（If）R = CH2CH3，R1 = NO2，R2 = H；（Ig）R = CH2CH3，R1 = Cl，R2 = Cl；（Ih）R = CH2CH3，R1 = Br，R2 = Br；（Ii）R = CH2CH3，R1 = NH2，R2 = H。其中，（IIa）R = CH3；（IIb）R = CH2CH3。其中，（IIIc）R1 = Cl，R2 = H；（IIId）R1 = Br，R2 = H；（IIIe）R1 = F，R2 = H；（IIIf）R1 = NO2，R2 = H；（IIIg）R1 = Cl，R2 = Cl；（IIIh）R1 = Br，R2 = Br。

  公开号：

  US20150239861A1
• 作为产物：
  描述：

  3,5-二氯水杨醛 、 3,5-二溴水杨醛 、 丙二酸二乙酯 、 哌啶 、 在 乙醇 、 ice water 作用下， 以 水 、 溶剂黄146 、 乙醇 为溶剂， 反应 2.0h， 以to obtain 6,8-dichlorocoumarin-3-carboxylate or 6,8-dibromocoumarin-3-carboxylate的产率得到6,8-Dichlorocoumarin-3-carboxylate
  参考文献：
  名称：

  CONDENSATION PRODUCT OF THEANINE DERIVATIVE AND CARBOXYLIC ACID COUMARIN DERIVATIVE, ITS INTERMEDIATE, PREPARATION METHOD AND USE THEREOF

  摘要：

  本发明涉及一种由茶氨酸衍生物和羧酸香豆素衍生物缩合而成的式（I）化合物，以及式（II）和式（III）化合物，它们都是缩合产物的中间体，制备这些化合物的方法，包含这些化合物的药物组合物，以及它们在制备预防和治疗肿瘤、炎症、心血管疾病、免疫缺陷病等药物中的用途。其中，（Ia）R = CH3，R1 = H，R2 = H；（Ib）R = CH2CH3，R1 = H，R2 = H；（Ic）R = CH2CH3，R1 = Cl，R2 = H；（Id）R = CH2CH3，R1 = Br，R2 = H；（Ie）R = CH2CH3，R1 = F，R2 = H；（If）R = CH2CH3，R1 = NO2，R2 = H；（Ig）R = CH2CH3，R1 = Cl，R2 = Cl；（Ih）R = CH2CH3，R1 = Br，R2 = Br；（Ii）R = CH2CH3，R1 = NH2，R2 = H。其中，（IIa）R = CH3；（IIb）R = CH2CH3。其中，（IIIc）R1 = Cl，R2 = H；（IIId）R1 = Br，R2 = H；（IIIe）R1 = F，R2 = H；（IIIf）R1 = NO2，R2 = H；（IIIg）R1 = Cl，R2 = Cl；（IIIh）R1 = Br，R2 = Br。

  公开号：

  US20150239861A1