3855-87-6 (6,8-二溴香豆素-3-羧酸,6,8-dibromo-2-oxo-2H-chromene-3-carboxylic acid)

CAS号:
3855-87-6
中文名称:
6,8-二溴香豆素-3-羧酸
英文名称:
6,8-dibromo-2-oxo-2H-chromene-3-carboxylic acid
分子式:
C10H4Br2O4
分子量:
347.944361686707

6,8-二溴香豆素-3-羧酸(3855-87-6)名称与标识符

名称

中文别名:
6,8-二溴香豆素-3-羧酸;6,8-二溴-2-氧代-2H-色烯-3-羧酸;6,8-二溴甲氧基香豆素-3-甲酸;
英文别名:
6,8-Dibromocoumarin-3-carboxylic acid;6,8-Dibromo-2-oxo-2H-chromene-3-carboxylic acid;6,8-diBrCcaH;6,8-Dibrom-2-oxo-2H-chromen-3-carbonsaeure;6,8-Dibromo-2-oxo-2h-chromene-3-carboxylic acid,95+;IFLAB-BB F0777-0666;A824193;FT-0620869;SR-01000396373;6,8-bis(bromanyl)-2-oxidanylidene-chromene-3-carboxylic acid;CHEMBL1830823;BDBM50259859;Bionet2_000507;6,8-dibromo-2-oxo-1-benzopyran-3-carboxylic acid;KJFIZDKBEUTEPR-UHFFFAOYSA-N;?3',5'-Dibromo-2'-hydroxyacetophenone;SR-01000396373-1;3´,5´-Dibromo-2´-hydroxyacetophenone;AKOS000269471;A816153;10P-993;SCHEMBL3080344;6,8-dibromo-2-oxochromene-3-carboxylic acid;F0777-0666;VU0488726-1;MFCD00173735;3855-87-6;Oprea1_113978;CS-0312844;Oprea1_804930;J-518176;HMS1365H01;DB-049302;STK001857;

标识符

MDL:
MFCD00173735
InChIKey:
KJFIZDKBEUTEPR-UHFFFAOYSA-N
Inchi:
1S/C10H4Br2O4/c11-5-1-4-2-6(9(13)14)10(15)16-8(4)7(12)3-5/h1-3H,(H,13,14)
SMILES:
BrC1=CC(=CC2C=C(C(=O)O)C(=O)OC=21)Br

6,8-二溴香豆素-3-羧酸(3855-87-6)物化性质

实验特性

  • LogP : 3.01620
  • PSA : 67.51000
  • 沸点 : 483.2±45.0 °C at 760 mmHg
  • 熔点 : 221-224°C
  • 蒸气压 : 0.0±1.3 mmHg at 25°C
  • 闪点 : 246.0±28.7 °C
  • 密度 : 2.2±0.1 g/cm3

计算特性

  • 精确分子量 : 345.84800
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 1
  • 同位素质量 : 345.84763g/mol
  • 重原子数量 : 16
  • 复杂度 : 366
  • 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) : 3.6
  • 拓扑分子极性表面积 : 63.6Ų

6,8-二溴香豆素-3-羧酸(3855-87-6)海关数据

海关编码:
2932209090
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%

6,8-二溴香豆素-3-羧酸(3855-87-6)参考资料

Reaxys RN:
PubChem CID:

6,8-二溴香豆素-3-羧酸(3855-87-6) MSDS

基础信息

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

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
3855-87-66,8-Dibromo-2-oxo-2H-chromene-3-carbox95+%unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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.

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.

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.

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.

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.

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.

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

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

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.

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
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

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.


SECTION 16 - ADDITIONAL INFORMATION
N/A