异氰酸-2-碘苯酯 | 128255-31-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 异氰酸-2-碘苯酯
• 中文别名: 2-碘异氰酸苯酯；异氰酸2-碘苯酯
• 英文名称: 2-iodophenyl isocyanate
• 英文别名: 1-iodo-2-isocyanatobenzene；o-iodophenyl isocyanate
• CAS: 128255-31-2
• 化学式: C₇H₄INO
• 分子量: 245.019
• InChiKey: VVNMGFXOVZRKQF-UHFFFAOYSA-N

物化性质

• 沸点：
  245 °C(lit.)
• 密度：
  1.891 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• 海关编码：
  2929109000
• 危险品运输编号：
  UN 2206 6.1/PG 3
• 储存条件：
  应将产品存放在阴凉干燥的环境中。

SDS

Name:	2-Iodophenyl Isocyanate Material Safety Data Sheet
Synonym:	None
CAS:	128255-31-2

Section 1 - Chemical Product MSDS Name:2-Iodophenyl Isocyanate Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
128255-31-2	2-Iodophenyl Isocyanate	100	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.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. May cause liver and kidney damage. May cause cardiac disturbances. The toxicological properties of this substance have not been fully investigated. May cause central nervous system depression.
Inhalation:
May cause respiratory tract irritation. May cause liver and kidney damage. May cause heart disturbances, possibly leading to cardiac arrest and death. The toxicological properties of this substance have not been fully investigated. Exposure produces central nervous system depression.
Chronic:
May cause liver and kidney damage.

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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 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. Wash mouth out with water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
May be partially metabolized to cyanide in the body.

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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. 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.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 128255-31-2: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: clear almost colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 62 deg C @ .66mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 230 deg F (> 110.00 deg C)
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: IC6H4NCO
Molecular Weight: 245.02

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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, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide, hydrogen iodide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 128255-31-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Iodophenyl Isocyanate - 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: ISOCYANATES, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
IMO
Shipping Name: ISOCYANATES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
RID/ADR
Shipping Name: ISOCYANATES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
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.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
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# 128255-31-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 128255-31-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 128255-31-2 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：

  异氰酸-2-碘苯酯 在 indium 正丁基锂 、 pyridinium hydrobromide perbromide 、 四丁基碘化铵 、 caesium carbonate 作用下， 以 四氢呋喃 、 正己烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 11.0h， 生成 (E)-4-(1-benzyl-2-oxo-1,2-dihydroindol-3-ylidenemethyl)-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  串联铟介导的碳金属键合和钯催化的交叉偶联反应立体选择性地合成3-亚烷基氧杂吲哚

  摘要：

  使用串联铟介导的碳金属化和钯催化的交叉偶联反应，研究了通过自由基环化反应立体选择性合成各种（E）-，（Z）-和二取代的3-亚烷基氧亚吲哚的第一种有效方法。底物和反应条件的适当组合对于获得良好的收率很重要。关键步骤是利用铟阳离子与酰胺羰基氧的强配位能力进行的第一个立体选择性碳氢化反应。我们将此方法应用于TMC-95A前体的合成。N-羟基邻苯二甲酰亚胺-O 2 -Co（OAc）2 -Mn（OAc）的N-脱苄基反应新方法还使用单电子氧化程序开发了图2。

  DOI：

  10.1002/adsc.200505147
• 作为产物：
  描述：

  2-碘苯甲酸 在 二苯基膦叠氮化物 、 三乙胺 作用下， 以 甲苯 为溶剂， 反应 2.0h， 生成 异氰酸-2-碘苯酯
  参考文献：
  名称：

  铜催化炔烃的三官能化：带有双硼酸双硼酸酯的羟吲哚的快速形成。

  摘要：

  据报道，炔烃具有铜催化的三官能度，可以快速进入带有双硼酸双侧链的羟吲哚，这突出了同时形成一个C-C键和两个C-B键的现象。该新反应具有简单的反应条件（无配体催化），一般的底物范围和出色的化学选择性。机理研究揭示了由硼酸化，分子内交叉偶联，氢硼化依次构成的反应序列，但鲜有文献记载。

  DOI：

  10.1002/chem.201804480

文献信息

• One-Pot Synthesis of 4-Sulfonyliminotetrahydropyrimidin-2-one Derivatives through a Copper-Catalyzed Tandem Reaction
  作者：Tao Tong、Xin Wu、Erfei Li、Honglan Kang、Xiaoxia Wang、Xin Lv

  DOI：10.1021/acs.joc.8b02642

  日期：2018.12.21

  A novel and efficient synthesis of 4-iminotetrahydropyrimidin-2-one derivatives was developed through a Cu(I)-catalyzed three-component tandem reaction employing propargylamines, isocyanates, and sulfonyl azides as starting materials. A wide range of polysubstituted 4-sulfonyliminotetrahydropyrimidin-2-ones, which might be useful in biological chemistry and medicinal science, were conveniently and

  通过使用炔丙基胺，异氰酸酯和磺酰基叠氮化物为原料的Cu（I）催化的三组分串联反应，开发了4-亚氨基四氢嘧啶-2-酮衍生物的新型有效合成方法。在一个罐子中方便有效地组装了多种可能在生物化学和医学科学中使用的多取代的4-磺酰氨基四氢嘧啶-2-酮。
• 2-substituted-4H-3, 1-benzoxazin-4-ones and benzthiazin-4-ones as
  申请人：Warner-Lambert Company

  公开号：US05652237A1

  公开（公告）日：1997-07-29

  This invention concerns certain 2-substituted-3,1-benzoxazin-4-ones and benzthiazinones as complement Clr protease inhibitors and antiinflammatory agents, pharmaceutical compositions containing them, methods of using them, and processes for their preparation.

  这项发明涉及某些2-取代-3,1-苯并噁嗪-4-酮和苯并噻嗪酮作为补体Clr蛋白酶抑制剂和抗炎药物，包含它们的药物组合物，使用它们的方法以及它们的制备方法。
• Quinolines useful in treating cardiovascular disease
  申请人：Collini D. Michael

  公开号：US20050131014A1

  公开（公告）日：2005-06-16

  This invention provides compounds of formula I that are useful in the treatment or inhibition of LXR mediated diseases.

  本发明提供了式I化合物的用途，它们在治疗或抑制LXR介导的疾病中是有用的。
• PHENYL ISOCYANATE-BASED URETHANE ACRYLATES, PROCESSES FOR PRODUCING AND METHODS OF USING THE SAME
  申请人：Roelle Thomas

  公开号：US20100036013A1

  公开（公告）日：2010-02-11

  Urethane acrylates of the general Formula (I), corresponding salts, solvates or solvates of a salt thereof: wherein R 1 , R 2 , R 3 , R 4 and R 5 each independently represent a substituent selected from the group consisting of hydrogen, halogens, C 1-6 -alkyls, trifluoromethyl, C 1-6 -alkylthios, C 1-6 -alkylselenos, C 1-6 -alkyltelluros, and nitro groups, with the proviso that at least one of R 1 , R 2 , R 3 , R 4 and R 5 is not hydrogen; R 6 and R 7 each independently represent a substituent selected from the group consisting of hydrogen and C 1-6 -alkyls; and A represents a saturated or unsaturated or linear or branched C 1-6 -alkyl radical or a polyalkylene oxide radical having 2-6 ethylene oxide or propylene oxide units; processes for producing and methods of using the same.

  聚氨酯丙烯酸酯的通用公式(I)，相应的盐、溶剂或盐的溶剂： 其中R1、R2、R3、R4和R5各自独立地代表由氢、卤素、C1-6-烷基、三氟甲基、C1-6-硫代烷基、C1-6-亚磺酰基、C1-6-亚碲酰基和硝基组成的取代基，条件是至少R1、R2、R3、R4和R5中有一个不是氢；R6和R7各自独立地代表由氢和C1-6-烷基组成的取代基；A代表饱和或不饱和或直线或支链的C1-6-烷基自由基或具有2-6个环氧乙烷或环氧丙烷单元的聚醚自由基；以及生产和使用它们的方法。
• New enolate-carbodiimide rearrangement in the concise synthesis of 6-amino-2,3-dihydro-4-pyridinones from homoallylamines
  作者：N. Yu. Kuznetsov、R. M. Tikhov、I. A. Godovikov、V. N. Khrustalev、Yu. N. Bubnov

  DOI：10.1039/c6ob00293e

  日期：——

  Three-step synthesis of 6-amino-2,3-dihydro-4-pyridinones from homoallylamines involving NBS (or I2, PhSeCl)-mediated cyclization of N-(3-butenyl)ureas to 6-(bromomethyl)-2-iminourethanes, dehydrohalogenation and the novel enolate-carbodiimide rearrangement as a key step has been developed. The...

  由涉及NBS（或I2，PhSeCl）介导的N-（3-丁烯基）脲环化成6-（溴甲基）-2-亚氨基乙烷的高烯丙基胺三步合成6-氨基-2,3-二氢-4-吡啶酮，脱卤化氢和新的烯醇盐-碳二亚胺重排已成为关键步骤。这...