4-碘苯异氰酸酯 | 15845-62-2

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 4-碘苯异氰酸酯
• 中文别名: 4-碘异氰酸苯酯；4-碘苯基异氰酸酯
• 英文名称: 1-iodo-4-isocyanatobenzene
• 英文别名: 4-iodophenylisocyanate；p-iodophenyl isocyanate；4-Iodophenyl isocyanate
• CAS: 15845-62-2
• 化学式: C₇H₄INO
• 分子量: 245.019
• InChiKey: KVMKUTIUJGYHBA-UHFFFAOYSA-N

物化性质

• 熔点：
  44-48 °C(lit.)
• 沸点：
  84°C 5mm
• 密度：
  1.79±0.1 g/cm3(Predicted)
• 闪点：
  >230 °F
• 稳定性/保质期：
  在常温常压下稳定，应避免接触以下物料：水分、潮湿、氧化物、酸、酒精、胺和热源以及光。

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 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

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S22,S26,S36/37/39,S45
• 危险类别码：
  R20/22,R36/37/38,R42
• 海关编码：
  2929109000
• 包装等级：
  II
• 危险类别：
  6.1
• WGK Germany：
  3
• 危险品运输编号：
  UN 2811
• 储存条件：
  常温下应密闭避光，并存放在通风、干燥的环境中，建议在惰性气体保护下进行存储。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 4-Iodophenyl isocyanate
CAS-No. : 15845-62-2
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Inhalation (Category 4)
Acute toxicity, Dermal (Category 4)
Acute toxicity, Oral (Category 4)
Skin irritation (Category 2)
Eye irritation (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
H312 Harmful in contact with skin.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H332 Harmful if inhaled.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ protective clothing.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Safety data sheet available on request.
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R20/21/22 Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38 Irritating to eyes, respiratory system and skin.
S-phrase(s)
S22 Do not breathe dust.
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36 Wear suitable protective clothing.
Other hazards
Lachrymator.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C7H4INO
Molecular Weight : 245,02 g/mol
Component Concentration
4-Iodophenyl isocyanate
CAS-No. 15845-62-2 -

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting,
Repeated exposure may cause asthma., To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Hydrogen iodide
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Specific end use(s)
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
Colour: tan
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 44 - 48 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point 113 °C - closed cup
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
Avoid moisture.
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
Prolonged or repeated exposure may cause allergic reactions in certain sensitive individuals.
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
Harmful if inhaled. Causes respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin Harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious eye irritation.
Signs and Symptoms of Exposure
burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting,
Repeated exposure may cause asthma., To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: 3335
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Aviation regulated solid, n.o.s. (4-Iodophenyl isocyanate)
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: 9
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine Pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-碘苯异氰酸酯 在 盐酸 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 19.0h， 生成 (2S,3S,4R,5R)-3,4-Dihydroxy-5-{6-[3-(4-iodo-phenyl)-ureido]-purin-9-yl}-tetrahydro-furan-2-carboxylic acid ethylamide
  参考文献：
  名称：

  新型的N6-（取代的苯基氨基甲酰基）腺苷-5'-脲酰胺作为A3腺苷受体的有效激动剂。

  摘要：

  已合成了一系列带有N6-苯基脲基团的腺苷5'-尿嘧啶衍生物，并测试了它们对大鼠脑膜中A1和A2A腺苷受体以及从稳定转染的CHO细胞克隆的大鼠A3受体的亲和力。一些N6-芳基氨基甲酰基衍生物，N6-（（（2-氯苯基）氨基甲酰基）-，N6-（（3-氯苯基）氨基甲酰基）-和N6-（（4-甲氧基苯基）氨基甲酰基）腺苷-5'-乙基脲酰胺（4l- n）被发现在低纳摩尔范围内对A3受体具有亲和力（Ki值＜10nM）。在用大鼠A3受体稳定转染的CHO细胞中，发现化合物4n是抑制腺苷酸环化酶活性的完全激动剂。本研究代表了对腺苷受体，特别是对A3受体亚型具有高亲和力的N6-酰基取代的腺苷类似物的第一个例子。

  DOI：

  10.1021/jm950518r
• 作为产物：
  描述：

  4-碘苯甲酰氯 在 sodium azide 作用下， 以 水 、 丙酮 、 甲苯 为溶剂， 反应 1.5h， 生成 4-碘苯异氰酸酯
  参考文献：
  名称：

  Mono- and triiodophenyl isocyanate as radiopacifying agents for methacrylate-based copolymers; biocompatibility and non-toxicity

  摘要：

  新的放射性不透明丙烯酸共聚物是通过甲基丙烯酸甲酯（MMA）和丙烯酸（AA）的共聚反应制备的。

  DOI：

  10.1039/c6ra17860j

文献信息

• [EN] CERAMIDE GALACTOSYLTRANSFERASE INHIBITORS FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS DE LA CÉRAMIDE GALACTOSYLTRANSFÉRASE POUR LE TRAITEMENT DE MALADIES
  申请人：BIOMARIN PHARM INC

  公开号：WO2017214505A1

  公开（公告）日：2017-12-14

  Described herein are compounds, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or disorders associated with the enzyme ceramide galactosyltransferase (CGT), such as, for example, lysosomal storage diseases. Examples of lysosomal storage diseases include, for example, Krabbe disease and Metachromatic Leukodystrophy.

  本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物、以及使用这种化合物治疗或预防与酶神经鞘糖脂转移酶（CGT）相关的疾病或紊乱的方法，例如溶酶体贮积症。溶酶体贮积症的例子包括 Krabbe 病和白质变性白血病。
• Inhibitors of acyl-CoA:cholesterol acyltransferase. 4. A novel series of urea ACAT inhibitors as potential hypocholesterolemic agents
  作者：Bharat K. Trivedi、Ann Holmes、Terri L. Stoeber、C. John Blankley、W. Howard Roark、Joseph A. Picard、Mary K. Shaw、Arnold D. Essenburg、Richard L. Stanfield、Brian R. Krause

  DOI：10.1021/jm00074a011

  日期：1993.10

  We have synthesized a series of N-phenyl-N'-aralkyl and N-phenyl-N'-(1-phenylcycloalkyl)ureas as inhibitors of acyl-CoA:cholesterol acyltransferase (ACAT). This intracellular enzyme is thought to be responsible for the esterification of dietary cholesterol; hence inhibition of this enzyme could reduce diet-induced hypercholesterolemia. For this series of compounds, the in vitro ACAT inhibitory activity

  我们合成了一系列的N-苯基-N'-芳烷基和N-苯基-N'-（1-苯基环烷基）脲作为酰基辅酶A：胆固醇酰基转移酶（ACAT）的抑制剂。人们认为这种细胞内酶负责饮食中胆固醇的酯化。因此抑制这种酶可以减少饮食引起的高胆固醇血症。对于这一系列化合物，通过增加苯环上2,6-取代基的体积来提高体外ACAT抑制活性。此外，我们发现芳环的间距对于ACAT抑制活性至关重要。离必需的2,6-二异丙基苯基部分5个原子的苯环对于体外活性而言是最佳的。N'-苯基部分被α取代增强了体外效能。就苯基环烷基脲而言，ACAT抑制活性与环烷基环的大小无关。从该系列类似物中，发现在高胆固醇血症动物模型中以50 mg / kg的饮食施用时，具有出色的体外抑制ACAT效力的化合物25在体内可使血浆胆固醇降低73％。在此模型中，化合物25依赖于降低血浆胆固醇剂量，并且与Lederle ACAT抑制剂CL 277082一样有效。
• Novel amides useful for treating pain
  申请人：Zheng Zhu Guo

  公开号：US20050009841A1

  公开（公告）日：2005-01-13

  The present invention relates to compounds of formula (I) that useful in treating pain.

  本发明涉及一种用于治疗疼痛的化合物，其化学式为（I）。
• 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。
• Manganese-Catalyzed [3 + 2] Cyclization of Ketones and Isocyanates via Inert C–H Activation
  作者：Jiaqi Huo、Yunhui Yang、Congyang Wang

  DOI：10.1021/acs.orglett.1c00857

  日期：2021.5.7

  manganacycles with isocyanates were first reported by Kaesz and Liebeskind in 1975 and 1990, respectively. The buildup of a closed manganese catalytic cycle for the reaction of ketones and isocyanates remains an unsolved problem. Herein, an unprecedented trio of Me2Zn/AlCl3/AgOTf is developed to build up manganese catalysis, which enables the [3 + 2] cyclization of ketones with isocyanates via inert C–H

  Kaesz和Liebeskind分别于1975年和1990年首次报道了芳族酮的化学计量的环氧化锰以及由此形成的甘环与异氰酸酯的进一步反应。酮和异氰酸酯反应的封闭锰催化循环的建立仍然是一个未解决的问题。在此，开发出了前所未有的三元组Me 2 Zn / AlCl 3 / AgOTf，以建立锰催化作用，这使得酮与异氰酸酯的[3 + 2]环化反应通过惰性的C–H活化作用可以直接获得3-亚烷基邻苯二甲酰亚胺。其他过渡金属催化剂无法实现的方法。