3-碘-4-甲基苯甲腈 | 42872-79-7

• 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: 3-碘-4-甲基苯甲腈
• 中文别名: 3-碘-4-甲基苯腈
• 英文名称: 3-iodo-4-methylbenzonitrile
• CAS: 42872-79-7
• 化学式: C₈H₆IN
• 分子量: 243.047
• InChiKey: YGXPQBKQVKASBM-UHFFFAOYSA-N

物化性质

• 熔点：
  55-58 °C(lit.)
• 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)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R22
• 海关编码：
  2926909090
• 安全说明：
  S36/37
• WGK Germany：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 3-Iodo-4-methylbenzonitrile
CAS-No. : 42872-79-7
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, Oral (Category 4)
Eye irritation (Category 2)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
H319 Causes serious eye irritation.
Precautionary statement(s)
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
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
S-phrase(s)
S36/37 Wear suitable protective clothing and gloves.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C8H6IN
Molecular Weight : 243,04 g/mol
Component Concentration
3-Iodo-4-methylbenzonitrile
CAS-No. 42872-79-7 -

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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
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. 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.
Specific end uses
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
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 55 - 58 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
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- log Pow: 3,111
octanol/water
p) Autoignition 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
no data available
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
no data available
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
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes Causes eye irritation.
Signs and Symptoms of Exposure
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: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
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
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  3-碘-4-甲基苯甲腈 在 sodium hydroxide 作用下， 生成 3-碘-4-甲基苯甲酸
  参考文献：
  名称：

  Kenner; Witham, Journal of the Chemical Society, 1913, vol. 103, p. 236

  摘要：

  DOI：
• 作为产物：
  描述：

  3-氨基-4-甲基苯甲腈 在 盐酸 、 sodium nitrite 、 potassium iodide 作用下， 以 丙酮 为溶剂， 反应 8.0h， 以70%的产率得到3-碘-4-甲基苯甲腈
  参考文献：
  名称：

  设计，合成和生物活性的4-[（4-氰基-2-芳基苄氧基）-（3-甲基-3H-咪唑-4-基）甲基]苄腈作为有效的和选择性的法呢基转移酶抑制剂。

  摘要：

  已经使用基于结构的设计合成了一系列新型的4-[（4-氰基-2-芳基苄氧基）-（3-甲基-3H-咪唑-4-基）甲基]苄腈作为选择性的法呢基转移酶抑制剂。化合物20-FTase-HFP和A313326-FTase-HFP的X射线共晶体结构证实了我们的初步设计。在GGTase-I结合位点中，芳基与Ser 48之间相互作用的减少可能是解释这种新系列FTase抑制剂选择性提高的可能原因。药物化学作用导致发现了具有强细胞活性（EC（50）= 3.5 nM）和杰出的药代动力学特征的化合物64（生物利用度96％，口服t（1/2）为18.4 h，0.19 L /（hx） kg）血浆清除率）。

  DOI：

  10.1021/jm030434f

文献信息

• アルドステロン合成酵素阻害剤
  申请人：日本メジフィジックス株式会社

  公开号：JP2015093831A

  公开（公告）日：2015-05-18

  【課題】アルドステロンの過剰産生により高血圧や低カリウム血症を引き起こす原発性アルドステロン症の治療に有用な、アルドステロン合成酵素阻害作用を有する化合物、及び該化合物を含有する医薬の提供。【解決手段】４−[５−（２−フルオロエチル）−１Ｈ−イミダゾール−１−イルメチル]−３−ヨードベンゾニトリル、１−（３−ブロモ−４−シアノベンジル）−１Ｈ−イミダゾール−５−カルボン酸メチル、１−（２−ヨード−４−ニトロベンジル）−１Ｈ−イミダゾール−５−カルボン酸メチル、１−（３，５−ジ−ｔｅｒｔ−ブチルフェニル）−１Ｈ−イミダゾール−５−カルボン酸メチル、１−（２Ｈ−クロメン−２−オン−６−イルメチル）−１Ｈ−イミダゾール−５−カルボン酸メチル、１−（２Ｈ−クロメン−２−オン−６−イルメチル）−５−ヨード−１Ｈ−イミダゾ−ルなどを代表例とするイミダゾール化合物、及び該化合物を含有する医薬。【選択図】なし

  原发性醛固酮症的治疗中，由于醛固酮过度产生导致高血压和低钾血症，具有醛固酮合成酶抑制作用的化合物以及含有该化合物的药物的提供。例如，4-[5-(2-氟乙基)-1H-咪唑-1-基甲基]-3-碘苯甲腈，1-(3-溴-4-氰苯基)-1H-咪唑-5-羧酸甲酯，1-(2-碘-4-硝基苯基)-1H-咪唑-5-羧酸甲酯，1-(3,5-二-叔丁基苯基)-1H-咪唑-5-羧酸甲酯，1-(2H-香豆素-2-酮-6-基甲基)-1H-咪唑-5-羧酸甲酯，1-(2H-香豆素-2-酮-6-基甲基)-5-碘-1H-咪唑-酮等咪唑化合物，以及含有该化合物的药物。【选择图】无
• [EN] NOVEL TETRAZINE COMPOUNDS FOR IN VIVO IMAGING<br/>[FR] NOUVEAUX COMPOSÉS DE TÉTRAZINE POUR L'IMAGERIE IN VIVO
  申请人：UNIV COPENHAGEN

  公开号：WO2020108720A1

  公开（公告）日：2020-06-04

  The present invention relates to novel tetrazine compounds of formula I, wherein one of R1-R5 is 18F, for use in pretargeted in vivo imaging. The compounds are suitable for use in click chemistry, i.e. reactions that join a targeting molecule and a reporter molecule. The invention further relates to precursors to formula I, wherein one of R1-R5 is SnR3, B(OR)2, B(0H)2. Formula (I).

  本发明涉及一种新型四氮唑化合物，其化学式为I，其中R1-R5中的一个是18F，用于靶向体内成像。这些化合物适用于点击化学，即将靶向分子和报告分子结合的反应。该发明还涉及化合物I的前体，其中R1-R5中的一个是SnR3，B(OR)2，B(0H)2。化学式(I)。
• New substituted spiro[cycloalkyl-1,3'-indo]-2'(1'H)-one derivatives and their use as p38 mitogen-activated kinase inhibitors
  申请人：Laboratorios Almirall, S.A.

  公开号：EP2108641A1

  公开（公告）日：2009-10-14

  This invention is directed to new inhibitors of the p38 mitogen-activated protein kinase having the general formula (I) to processes for their preparation; to pharmaceutical compositions comprising them; and to their use in therapy.

  这项发明涉及具有一般式(I)的新p38丝裂原活化蛋白激酶抑制剂；其制备方法；包含它们的药物组合物；以及它们在治疗中的应用。
• Farnesyltransferase inhibitors
  申请人：——

  公开号：US20030087940A1

  公开（公告）日：2003-05-08

  Substituted imidazoles and thiazoles having the formula 1 are useful for inhibiting farnesyltransferase. Also disclosed are farnesyltransferase-inhibiting compositions and methods of inhibiting farnesyltransferase in a patient.

  具有以下化学式的取代咪唑和噻唑对抑制法尼基转移酶具有用处。还公开了抑制法尼基转移酶的组合物和在患者中抑制法尼基转移酶的方法。
• 放射性ハロゲン標識化合物又はその塩、これを含む医薬
  申请人：日本メジフィジックス株式会社

  公开号：JP2015093832A

  公开（公告）日：2015-05-18

  【課題】ＣＹＰ１１Ｂ１に対しＣＹＰ１１Ｂ２への選択性が高く、かつ、周辺臓器に比較して副腎に対する集積選択性が高い放射性ハロゲン標識化合物を提供する。【解決手段】本発明は、所定の一般式で表される放射性ハロゲン標識化合物又はその塩を提供する。【選択図】なし

  这个文本是关于一种放射性哈勃标记化合物，具有高选择性地对CYP11B2而不是CYP11B1，并且相对于周围器官具有高肾上腺选择性的积累。