4-硝基邻苯二甲酰胺 | 13138-53-9

• 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: 4-硝基邻苯二甲酰胺
• 中文别名: 4-硝基邻苯二甲二酰胺；4-硝基邻苯二酰胺
• 英文名称: 4-nitrophthalic amide
• 英文别名: 4-nitrophthalodiamide；4-nitrophthalamide；4-nitro-phthalic acid diamide；4-Nitro-phthalsaeure-diamid；3,4-dicarbamoyl-nitrobenzene；4-nitrophthaldiamide；4-nitrobenzene-1,2-dicarboxamide
• CAS: 13138-53-9
• 化学式: C₈H₇N₃O₄
• mdl: MFCD00052702
• 分子量: 209.161
• InChiKey: XWCDSCYRIROFIO-UHFFFAOYSA-N

物化性质

• 熔点：
  195 °C (dec.) (lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  132
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  1
• 海关编码：
  2924299090

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 4-Nitrophthalamide
CAS-No. : 13138-53-9
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 [EU-GHS/CLP]
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
Irritating to eyes, respiratory system and skin.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
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)
R36/37/38 Irritating to eyes, respiratory system and skin.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S37/39 Wear suitable gloves and eye/face protection.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C8H7N3O4
Molecular Weight : 209,16 g/mol
Component Concentration
4-Nitrophthaldiamide
CAS-No. 13138-53-9 -
EC-No. 236-070-6

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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)
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.
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
impervious clothing, 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: powder
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 195 °C - dec.
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- 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
no data available
Incompatible materials
Strong oxidizing agents, Strong bases
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
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious 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.

制备方法与用途

用途：4-硝基邻苯二甲酰胺是一种着色剂/染料，以及其代谢产物。

反应信息

• 作为反应物：
  描述：

  4-硝基邻苯二甲酰胺 在 lithium hydroxide 、 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 二甲基亚砜 为溶剂， 反应 74.92h， 生成 4-(4-tert-butylphenoxy)phthalonitrile
  参考文献：
  名称：

  Synthesis and characterization of di-disubstituted phthalocyanines

  摘要：

  DOI：

  10.1021/jo00294a032
• 作为产物：
  描述：

  4-硝基邻苯二甲酸 在 ammonium hydroxide 、 氯化亚砜 作用下， 生成 4-硝基邻苯二甲酰胺
  参考文献：
  名称：

  水诱导的单氰基和双氰基苯胺的荧光猝灭

  摘要：

  单氰基-（2-，3-和4-氰基）和双氰基-（3,4-，3,5-，2,3-，2,4-，2,5-和2,6 -dicyano）苯胺通过荧光测量进行研究。所有的单氰基苯胺在水中几乎都是无荧光的（量子产率<0.01）。但是，在非水溶剂（环己烷，乙腈和乙醇）中，荧光量子产率会大大提高。相反，所研究的双氰基苯胺在水性和非水性环境中均具有高荧光性。光物理数据和MO计算表明，电子激发后，氨基中的构象变化以及溶质和溶剂水之间的氢键相互作用变化是单氰基苯胺中水猝灭的原因。

  DOI：

  10.1016/j.cplett.2006.03.073
• 作为试剂：
  描述：

  4-硝基邻苯二甲酰亚胺 、 ammonium hydroxide 、 在 ice water 、 丙酮 、 4-硝基邻苯二甲酰胺 作用下， 以 水 为溶剂， 反应 1.0h， 以to yield 440 g of I as pale yellow crystals的产率得到4-硝基邻苯二甲酰胺
  参考文献：
  名称：

  Polyphthalocyanines prepared from N,N-bis(3,4-dicyanophenyl)

  摘要：

  通式为N，N'-双[3,4-二氰基苯基]脂肪二酰胺，其化学式为：##SPC1## 其中R = (CH.sub.2).sub.n.sub.-2和(CH.sub.2).sub.x CH(CH.sub.3)(CH.sub. 2).sub.y；n = 3至20；x = 1至8；y = 1至8，通过将4-氨基酞菁与饱和的脂肪二羧酸酰卤反应制备而成。这些二腈基化合物可以通过自身或与金属或盐一起加热而轻易地聚合成无限分子量的聚酞菁树脂，这些树脂可用作涂层、层压板、粘合剂、纤维缠绕和铸件。这些聚酞菁树脂的通式为：##SPC2## ##SPC3## 其中R = (CH.sub.2).sub.n.sub.-2和(CH.sub.2).sub.x CH(CH.sub.3)(CH.sub.2).sub.y；n = 3至20；x = 1至8；y = 1至8。

  公开号：

  US03993631A1

文献信息

• Methods for synthesizing nucleosides, nucleoside derivatives and non-nucleoside derivatives
  申请人：——

  公开号：US20020120129A1

  公开（公告）日：2002-08-29

  The present invention provides methods for the chemical synthesis of nucleosides and derivatives thereof, including 2′-amino, 2′-N-phthaloyl, 2′-O-methyl, 2′-O-silyl, 2′OH nucleosides, C-nucleosides, nucleoside phosphoramidites, C-nucleoside phosphoramidites, and non-nucleoside derivatives.

  本发明提供了核苷及其衍生物的化学合成方法，包括2'-氨基、2'-N-邻苯二甲酰基、2'-O-甲基、2'-O-硅基、2'-OH 核苷、C-核苷、核苷磷酰胺酯、C-核苷磷酰胺酯和非核苷衍生物。
• New anthracene-based-phtalocyanine semi-conducting materials: Synthesis and optoelectronic properties
  作者：M.S. Kahouech、K. Hriz、S. Touaiti、J. Bassem

  DOI：10.1016/j.materresbull.2015.11.010

  日期：2016.3

  Abstract A new anthracene-based semi-conducting phtalocyanines AnPc and AnPc-Tr were synthesized in solvent-free conditions. The supramolecular structure of these compounds was confirmed by NMR and FT-IR spectroscopies. Their optical properties were investigated by UV–vis and photoluminescence spectroscopies. The optical gaps were estimated from the absorption-onsets films, and the obtained values

  摘要 在无溶剂条件下合成了新型蒽基半导体酞菁AnPc和AnPc-Tr。这些化合物的超分子结构由核磁共振和红外光谱证实。通过紫外-可见光和光致发光光谱研究了它们的光学性质。从吸收起始膜估计光学间隙，所得值分别为 AnPc-Tr 和 AnPc 的 1.50 eV 和 1.47 eV。在固态下，与 AnPc 相比，在 AnPc-Tr 的情况下，共轭系统的 π-π 相互作用较弱。这种行为可以通过三唑基团的空间位阻来解释，这会降低大分子结构的平面度。使用循环伏安法分析估计 HOMO 和 LUMO 能级；两种酞菁衍生物显示出相当的电离电位。与 AnPc 相比，含有三唑基团的酞菁 (AnPc-Tr) 显示出更高的电子亲和力。制造了单层二极管器件并显示出相对较低的导通电压。
• Novel aqueous soluble cobalt(II) phthalocyanines of tetracarboxyl-substituted: Synthesis and catalytic activity on oxidation of sodium diethyldithiocarbamate
  作者：Artur Vashurin、Vladimir Maizlish、Svetlana Pukhovskaya、Alena Voronina、Ilya Kuzmin、Natalya Futerman、Oleg Golubchikov、Oskar Koifman

  DOI：10.1142/s1088424614501028

  日期：2015.4

  Enhancement of the catalytic activity of phthalocyanine catalysts by immobilizing them on polymer matrix has been studied. It has been found that the immobilization of cobalt(II) phthalocyanines on polymers enhances their catalytic activity in the oxidation of sodium diethyldithiocarbamate by air oxygen under mild conditions.

  研究人员通过将酞菁催化剂固定在聚合物基体上提高了它们的催化活性。研究发现，将酞菁钴（II）固定在聚合物上可提高它们在温和条件下利用空气中的氧气氧化二乙基二硫代氨基甲酸钠的催化活性。
• Carboxylic acids and derivates thereof
  申请人：The British Petroleum Company p.l.c.

  公开号：EP0413415A1

  公开（公告）日：1991-02-20

  Carboxylic acids and derivatives having a general formula X-O-Ar-O-Y in which X and Y are aromatic mono or di-basic carboxylic acid groups of derivatives which may be the same or different. Ar is a divalent aromatic group having at least one tertiary alkyl substituent and not more than one such substituent ortho to each of its bonds to the ether groups. A polyetherimide is prepared by reacting an anhydride derivative of the above formula with a diamine. Gas separation membranes can be fabricated from the resultant polyetherimides.

  具有一般公式X-O-Ar-O-Y的羧酸及其衍生物，其中X和Y是芳香族单基或二基羧酸衍生物，可以相同也可以不同。Ar是一个双价芳香族基团，具有至少一个三级烷基取代基，并且不超过一个这样的取代基正交于其对乙醚基团的每个键。通过将上述公式的酐衍生物与二胺反应制备聚醚酰亚胺。可以从所得的聚醚酰亚胺制备气体分离膜。
• Preparation of New Biologically Active and Water Soluble Dyes: Characterization, Aggregation and Extraction of Metal Ions from Solutions
  作者：NEDRA TOUJ、ABDULLAH SULAIMAN AL-AYED、NACEUR HAMDI

  DOI：10.14233/ajchem.2019.22048

  日期：2019.5.25

  The synthesis of metallo-phthalocyanines complexes (M = Co, Ni, Cu, Zn) containing azo dye were described in this study. The metallophthalocyanines have been supported by elemental analysis, UV-visible, FT-IR and NMR. The aggregation of phthalocyanine compounds was investigated in different solvents and concentrations. The newly synthesized metallophthalocyanines possess modest antibacterial activity against various Gram-positive and Gram-negative bacteria. Moreover, these complexes have been tested as antioxidant and presented remarkable activities by two different in vitro chemical assays. They were able to reduce DPPH % radical with IC50 values ranging from 3.8 to 7.5 μmol L-1 and some of them also reduced ABTS % radical cation.

  本研究描述了含有偶氮染料的金属酞菁配合物（M = Co，Ni，Cu，Zn）的合成。通过元素分析，紫外可见光谱，傅里叶变换红外光谱和核磁共振对金属酞菁进行了支持。在不同溶剂和浓度下研究了酞菁化合物的聚集。新合成的金属酞菁对各种革兰氏阳性和阴性细菌具有适度的抗菌活性。此外，这些配合物已作为抗氧化剂进行测试，并通过两种不同的体外化学试验表现出显着的活性。它们能够以IC50值在3.8至7.5微摩尔/升范围内减少DPPH％自由基，并且其中一些还能减少ABTS％自由基阳离子。

表征谱图