36536-22-8 (1,1',3,3,3',3'-六甲基吲哚双碳菁碘,Hexacyanine 2)

CAS号:
36536-22-8
中文名称:
1,1',3,3,3',3'-六甲基吲哚双碳菁碘
英文名称:
Hexacyanine 2
分子式:
C27H31IN2
分子量:
510.452919244766

1,1',3,3,3',3'-六甲基吲哚双碳菁碘(36536-22-8)名称与标识符

名称

中文别名:
1,1',3,3,3',3'-六甲基吲哚双碳菁碘;1,1'',3,3,3'',3''-六甲基吲哚双碳菁碘;1,1,3,3,3,3-六甲基吲哚双碳菁碘;2-甲氧基吡啶-3-硼酸水合物;1,3,3,1',3',3'-六甲基吲哚双碳菁碘化物;
英文别名:
1,1',3,3,3',3'-HEXAMETHYLINDODICARBOCYANINE IODIDE;1,3,3-Trimethyl-2-(5-(1,3,3-trimethylindolin-2-ylidene)penta-1,3-dien-1-yl)-3H-indol-1-ium iodide;Hexacyanine 2;1,1',3,3,3',3'-hexaM;1,1',3,3,3',3'-hexamethylindocarbocyanine iodide;1,1,3,3,3',3'-HEXAMETHYLINDODICARBOCYANINE IODIDE;1,3,3,1',3',3'-Hexamethylindoledicarbocyanine iodide;1,5-bis-(1,3,3-trimethyl-3H-indol-2-yl)-pentamethinium,iodide;2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-3H-indolium iodide;3,3-trimethyl-nyl]-iodide;Bis-(N,3,3-trimethylindolenin)-dicarbocyanin-(2,2')-iodid;DIIC1(5);NK-529;3H-Indolium, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-, iodide;UANMYOBKUNUUTR-UHFFFAOYSA-M;NS00058389;36536-22-8;3H-Indolium, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,3,3-trimethyl-, iodide (1:1);DTXSID70884814;3H-Indolium, 2-(5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl)-1,3,3-trimethyl-, iodide (1:1);(2Z)-1,3,3-Trimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole;iodide;SNC-6;3H-Indolium, 2-[(1E,3E,5E)-5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,3,3-trimethyl-, iodide (1:1);2H8U2C7F2N;1,3,3-trimethyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium iodide;2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,3,3-trimethyl-3H-indolium, monoiodide;1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole;iodide;3H-Indolium, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-, iodid;3H-Indolium, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-, iodide, (all-E)-;

标识符

MDL:
MFCD28101775
InChIKey:
UANMYOBKUNUUTR-UHFFFAOYSA-M
Inchi:
1S/C27H31N2.HI/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6;/h7-19H,1-6H3;1H/q+1;/p-1
SMILES:
[I-].[N+]1(C)C2C=CC=CC=2C(C)(C)C=1C=CC=CC=C1C(C)(C)C2C=CC=CC=2N1C

1,1',3,3,3',3'-六甲基吲哚双碳菁碘(36536-22-8)物化性质

实验特性

  • LogP : 3.14430
  • PSA : 6.25000
  • 沸点 : °Cat760mmHg
  • 熔点 : 268-269 ºC
  • 蒸气压 : Not available
  • 闪点 : °C
  • 溶解度 : Soluble in methanol, dimethyl sulfoxide; partially soluble in water
  • 颜色与性状 : 无可用
  • 溶解性 : 无可用
  • 最大波长(λmax) : 638 nm
  • 密度 : 1.2991 (estimate)

计算特性

  • 精确分子量 : 510.15300
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 3
  • 同位素质量 : 510.153
  • 重原子数量 : 29
  • 复杂度 : 689
  • 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 : 3
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 6.3
  • 表面电荷 : 1
  • 拓扑分子极性表面积 : 6.3

1,1',3,3,3',3'-六甲基吲哚双碳菁碘(36536-22-8)国际标准相关数据

EINECS:
253-091-6

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1,1',3,3,3',3'-六甲基吲哚双碳菁碘(36536-22-8)相关文献

1,1',3,3,3',3'-六甲基吲哚双碳菁碘(36536-22-8) MSDS

基础信息

Name:1 1 3 3 3 3 -Hexamethylindodicarbocyanine iodide laser grade 99% Material Safety Data Sheet
Synonym:HIDC iodide
CAS:36536-22-8
Section 1 - Chemical Product ? MSDS Name:1 1 3 3 3 3 -Hexamethylindodicarbocyanine iodide laser grade 99% Material Safety Data Sheet
Synonym:HIDC iodide

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
36536-22-83h-indolium,2-5-(1,3-dihydro-1,3,3-tri253-091-6
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
? Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
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:
Vacuum or sweep up material and place into a suitable disposal container. 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:
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:
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# 36536-22-8: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Crystals
Color: blue-green
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 264 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C27H31IN2
Molecular Weight: 510.45

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen iodide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 36536-22-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 36536-22-8: No information available.
Canada
CAS# 36536-22-8 is listed on Canada's NDSL List.
CAS# 36536-22-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36536-22-8 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A