3,3'-[(4-甲酰基苯基)亚氨基]二丙腈 | 17354-79-9

• 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: 3,3'-[(4-甲酰基苯基)亚氨基]二丙腈
• 中文别名: 3,3&prime-(4-甲酰苯基亚氨基)二丙腈
• 英文名称: 4-[di-2-cyanoethyl-amino]benzaldehyde
• 英文别名: p-bis(β-cyanoethyl)aminobenzaldehyde；4-N,N-bis(2'-cyanoethyl)aminobenzaldehyde；4-N,N-bis-2'-cyanoethylaminobenzaldehyde；4-NN-bis-2'-cyanoethylaminobenzaldehyde；3,3'-(4-formyl-phenylazanediyl)-bis-propionitrile；3,3'-(4-formyl-phenylimino)-di-propionitrile；Propanenitrile, 3,3'-[(4-formylphenyl)imino]bis-；3-[N-(2-cyanoethyl)-4-formylanilino]propanenitrile
• CAS: 17354-79-9
• 化学式: C₁₃H₁₃N₃O
• 分子量: 227.266
• InChiKey: VWILPRABHZNINB-UHFFFAOYSA-N

物化性质

• 熔点：
  118-119 °C(Solv: ethanol (64-17-5))
• 沸点：
  496.2±40.0 °C(Predicted)
• 密度：
  1.184±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  67.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2926909090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3,3'-[(4-Formylphenyl)imino]bispropiononitrile
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 17354-79-9
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
Acute toxicity, Inhalation (Category 4), H332
Acute toxicity, Dermal (Category 4), H312
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xn Harmful R20/21/22, R36/37/38
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
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
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C13H13N3O
Molecular Weight : 227,27 g/mol
CAS-No. : 17354-79-9
EC-No. : 241-382-0
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3,3'-[(4-Formylphenyl)imino]bispropiononitrile
Acute Tox. 4; Skin Irrit. 2; Eye -
Irrit. 2; STOT SE 3; H302,
H312, H315, H319, H332,
H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3,3'-[(4-Formylphenyl)imino]bispropiononitrile
Xn, R20/21/22 - R36/37/38 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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 cyanide (hydrocyanic acid)
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 vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
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.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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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).
Control of environmental exposure
Do not let product enter drains.

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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: 112 - 115 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration 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
Stable under recommended storage conditions.
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
In the event of fire: see section 5

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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 sensitisation
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
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,3'-[(4-甲酰基苯基)亚氨基]二丙腈 在 sodium hydroxide 作用下， 反应 5.0h， 生成 4-NN-bis-2'-carboxyethylaminobenzaldehyde
  参考文献：
  名称：

  Photoelectric conversion properties of four novel carboxylated hemicyanine dyes on TiO2 electrode

  摘要：

  合成了 2-[4-(N,N-二羧乙基)氨基]苯基乙烯基-1,1,3-三甲基-1H-苯并[e]吲哚鎓碘化物（BIDC3）和 2-[4-(N,N-二羧乙基)氨基]苯基乙烯基-1,1,3-三甲基-1H-苯并[e]吲哚鎓碘化物（BIDC4），并鉴定了它们的结构和电化学性质。研究发现，BIDC3 和 BIDC4 的吸收光谱比 BIDC1 和 BIDC2 更宽，这是因为前两者的电子受体侧多了一个苯环。吸附到二氧化钛电极上后，四种 BIDC 染料的吸收光谱与它们在乙醇溶液中的光谱相比，都向红色和蓝色两侧拓宽。与 BIDC1（或 BIDC3）相比，带有两个羧基的 BIDC2（或 BIDC4）在二氧化钛薄膜上的吸附量增加了约两倍（或三倍），吸收光谱也更宽，因此光电转换性能更好。在四种半氰基染料中，BIDC4 的光电转换率最高，达到 4.9%，在氙灯 90.0 mW cm-2 的白光照射下，短路光电流为 21.4 mA cm-2，开路电压为 424 mV，填充因子为 0.49。

  DOI：

  10.1039/b300083b
• 作为产物：
  描述：

  N,N-二氰乙基苯胺 、 N,N-二甲基甲酰胺 在 三氯氧磷 作用下， 生成 3,3'-[(4-甲酰基苯基)亚氨基]二丙腈
  参考文献：
  名称：

  Photoelectric conversion properties of four novel carboxylated hemicyanine dyes on TiO2 electrode

  摘要：

  合成了 2-[4-(N,N-二羧乙基)氨基]苯基乙烯基-1,1,3-三甲基-1H-苯并[e]吲哚鎓碘化物（BIDC3）和 2-[4-(N,N-二羧乙基)氨基]苯基乙烯基-1,1,3-三甲基-1H-苯并[e]吲哚鎓碘化物（BIDC4），并鉴定了它们的结构和电化学性质。研究发现，BIDC3 和 BIDC4 的吸收光谱比 BIDC1 和 BIDC2 更宽，这是因为前两者的电子受体侧多了一个苯环。吸附到二氧化钛电极上后，四种 BIDC 染料的吸收光谱与它们在乙醇溶液中的光谱相比，都向红色和蓝色两侧拓宽。与 BIDC1（或 BIDC3）相比，带有两个羧基的 BIDC2（或 BIDC4）在二氧化钛薄膜上的吸附量增加了约两倍（或三倍），吸收光谱也更宽，因此光电转换性能更好。在四种半氰基染料中，BIDC4 的光电转换率最高，达到 4.9%，在氙灯 90.0 mW cm-2 的白光照射下，短路光电流为 21.4 mA cm-2，开路电压为 424 mV，填充因子为 0.49。

  DOI：

  10.1039/b300083b

文献信息

• [DE] OPTISCHER DATENTRÄGER ENTHALTEND IN DER INFORMATIONSSCHICHT EINEN HEMICYANINFARBSTOFF ALS LICHTABSORBIERENDE VERBINDUNG<br/>[EN] OPTICAL DATA CARRIER COMPRISING IN ITS INFORMATION LAYER A HEMICYANINE DYE AS THE LIGHT-ABSORBING COMPOUND<br/>[FR] SUPPORT DE DONNEES OPTIQUE CONTENANT DANS LA COUCHE D'INFORMATIONS UNE MATIERE COLORANTE D'HEMICYANINE UTILISEE COMME COMPOSE ABSORBANT LA LUMIERE
  申请人：LANXESS DEUTSCHLAND GMBH

  公开号：WO2005123842A1

  公开（公告）日：2005-12-29

  Optischer Datenträger enthaltend ein vorzugsweise transparentes, gegebenenfalls schon mit einer oder mehreren Reflexions- oder Schutzschichten beschichtetes Substrat, auf dessen Oberfläche eine mit Licht beschreibbare Informationsschicht, gegebenenfalls eine oder mehrere Reflexionsschichten und gegebenenfalls eine Schutzschicht oder ein weiteres Substrat oder eine Abdeckschicht aufgebracht sind, der mit blauem, vorzugsweise Laserlicht, beschrieben und gelesen werden kann, wobei die Informationsschicht eine lichtabsorbierende Verbindung und gegebenenfalls ein Bindemittel enthält, dadurch gekennzeichnet, dass als lichtabsorbierende Verbindung wenigstens ein Hemicyaninfarbstoff der Formel (I), worin entweder R1 für Methyl steht, R2 für Wasserstoff, Chlor, Methyl oder Methoxy steht, R3 für Methyl, Ethyl, Propyl, Butyl, Chlorethyl oder Cyanethyl steht, R4 für Chlorethyl oder Cyanethyl steht und An- für Hexafluorophosphat steht oder R1 für Methyl steht, R2 für Wasserstoff, Chlor, Methyl oder Methoxy steht, R3 für Ethyl, Propyl, Butyl, Chlorethyl oder Cyanethyl steht, R4 für Chlorethyl oder Cyanethyl steht und An- für Trifluormethansulfonat, (CF3SO2)2N- oder Perchlorat steht.

  光学数据载体包括一个首选透明的基板，该基板可能已涂有一个或多个反射或保护层，在其表面上涂有一层可用光进行描述的信息层，可能涂有一层或多层反射层以及可能的保护层或另一个基板或覆盖层，其中可以用蓝色、首选激光光束进行描述和读取，信息层包含吸光化合物和可能的粘合剂，其特征在于，作为吸光化合物至少有一种式(I)的半苯氰染料，其中R1代表甲基，R2代表氢、氯、甲基或甲氧基，R3代表甲基、乙基、丙基、丁基、氯乙基或氰乙基，R4代表氯乙基或氰乙基，An-代表六氟磷酸盐或R1代表甲基，R2代表氢、氯、甲基或甲氧基，R3代表乙基、丙基、丁基、氯乙基或氰乙基，R4代表氯乙基或氰乙基，An-代表三氟甲磺酸盐、(CF3SO2)2N-或高氯酸盐。
• N-benzyl-m-phenylenediamine derivatives and dyes containing said compounds
  申请人：——

  公开号：US20030182735A1

  公开（公告）日：2003-10-02

  N-benzyl-m-phenylenediamine derivatives of general formula (I) or the physiologically tolerated, water-soluble salts thereof 1 and dyeing agents for keratin fibers containing these compounds.

  N-苄基-m-苯二胺衍生物的一般式(I)，或其生理耐受性、水溶性盐1以及含有这些化合物的角蛋白纤维染料剂。
• Aurones as telomerase inhibitors
  申请人：——

  公开号：US20040132807A1

  公开（公告）日：2004-07-08

  The present invention relates to know and novel substituted aurones active as telomerase inhibitors, to their use as therapeutic agents, in particular as antitumoral agents, to a process for their preparation as to pharmaceutical compositions comprising them.

  本发明涉及一种新颖的取代的黄酮类化合物，作为端粒酶抑制剂的活性，以及它们作为治疗剂，特别是抗肿瘤剂的用途，以及它们的制备过程和包含它们的制药组合物。
• Amino-phthalazinone derivatives active as kinase inhibitors, process for their preparation and pharmaceutical compositions containing them
  申请人：Pulici Maurizio

  公开号：US20050020583A1

  公开（公告）日：2005-01-27

  Compounds which are amino-phthalazinone derivatives according to formula 1 and pharmaceutically acceptable salts thereof, together with pharmaceutical compositions comprising them are disclosed; these compounds or compostions are useful in the treatment of diseases caused by and/or associated with an altered protein kinase activity such as cancer, cell proliferative disorders, Alzheimer's disease, viral infections, autoimmune diseases and neurodegenerative disorders.

  公开了按照式1的氨基-菲嗪酮衍生物和其药学上可接受的盐，以及包含它们的制药组合物；这些化合物或组合物在治疗由于和/或与改变的蛋白激酶活性有关的疾病中是有用的，如癌症，细胞增殖性疾病，阿尔茨海默病，病毒感染，自身免疫性疾病和神经退行性疾病。
• Tetracyclic pyrazole derivatives as kinase inhibitors, process for their preparation and pharmaceutical compositions comprising them
  申请人：Vanotti Ermes

  公开号：US20060264493A1

  公开（公告）日：2006-11-23

  The present invention provides a method for treating diseases caused by and/or associated with an altered protein kinase activity which comprises administering to a mammal in need thereof an effective amount of a tetracyclic pyrazole. The invention also provides specific tetracyclic pyrazole derivatives, useful intermediates, a library comprising at least two of them, a process for their preparation and the pharmaceutical compositions containing them, which are useful in the treatment of diseases caused by and/or associated with an altered protein kinase activity such as cancer, cell proliferative disorders, viral infections, autoimmune diseases and neurodegenerative disorders.

  本发明提供了一种治疗由改变的蛋白激酶活性引起和/或相关的疾病的方法，包括向需要治疗的哺乳动物中给予有效量的四环吡唑。本发明还提供了特定的四环吡唑衍生物、有用的中间体、包含至少两个四环吡唑衍生物的库、它们的制备方法以及含有它们的药物组合物，这些组合物对于治疗由改变的蛋白激酶活性引起和/或相关的疾病，如癌症、细胞增殖性疾病、病毒感染、自身免疫性疾病和神经退行性疾病非常有用。