3-硝基苄胺肟 | 5023-94-9

• 物质功能分类: 化学试剂 - 有机试剂 - 肟
• 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-硝基苄胺肟
• 中文别名: 3-硝基苯甲酰胺肟
• 英文名称: m-nitrobenzamide oxime
• 英文别名: N'-hydroxy-3-nitrobenzimidamide；N'-hydroxy-3-nitrobenzenecarboximidamide
• CAS: 5023-94-9
• 化学式: C₇H₇N₃O₃
• mdl: MFCD00053609
• 分子量: 181.151
• InChiKey: ZAIHFKLUPWFUGH-UHFFFAOYSA-N

物化性质

• 熔点：
  180-182 °C(Solv: toluene (108-88-3))
• 沸点：
  335.8±44.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 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：
  104
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2925290090

SDS

Version 1.0
Regulation (EC) No 1907/2006

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1 - Product and Company Information

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Product Name 3-NITROBENZAMIDOXIME - 1 GM

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2 - Hazards Identification

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3 - Composition/Information on Ingredients

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Product Name CAS # EC no Annex I
Index Number
3-NITROBENZAMIDOXIME 5023-94-9 225-709-4 None
Formula C7H7N3O3
Molecular Weight 181,1520 AMU

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4 - First Aid Measures

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AFTER INHALATION
If inhaled, remove to fresh air. If not breathing give
artificial respiration. If breathing is difficult, give oxygen.
AFTER SKIN CONTACT
In case of skin contact, flush with copious amounts of water for
at least 15 minutes. Remove contaminated clothing and shoes.
Call a physician.
AFTER EYE CONTACT
In case of contact with eyes, flush with copious amounts of
water for at least 15 minutes. Assure adequate flushing by
separating the eyelids with fingers. Call a physician.
AFTER INGESTION
If swallowed, wash out mouth with water provided person is
conscious. Call a physician.

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5 - Fire Fighting Measures

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EXTINGUISHING MEDIA
Suitable: Water spray. Carbon dioxide, dry chemical powder, or
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appropriate foam.
SPECIAL RISKS
Specific Hazard(s): Emits toxic fumes under fire conditions.
SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
Wear self-contained breathing apparatus and protective clothing
to prevent contact with skin and eyes.

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6 - Accidental Release Measures

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PERSONAL PRECAUTION PROCEDURES TO BE FOLLOWED IN CASE OF LEAK OR SPILL
Evacuate area.
PROCEDURE(S) OF PERSONAL PRECAUTION(S)
Wear self-contained breathing apparatus, rubber boots, and heavy
rubber gloves.
METHODS FOR CLEANING UP
Sweep up, place in a bag and hold for waste disposal. Avoid
raising dust. Ventilate area and wash spill site after material
pickup is complete.

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7 - Handling and Storage

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HANDLING
Directions for Safe Handling: Do not breathe dust. Avoid contact
with eyes, skin, and clothing. Avoid prolonged or repeated
exposure.
STORAGE
Conditions of Storage: Keep tightly closed.

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8 - Exposure Controls / Personal Protection

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ENGINEERING CONTROLS
Safety shower and eye bath. Mechanical exhaust required.
GENERAL HYGIENE MEASURES
Wash thoroughly after handling.
PERSONAL PROTECTIVE EQUIPMENT
Respiratory Protection: Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US)
or CEN (EU). Where risk assessment shows air-purifying respirators
are appropriate use a dust mask type N95 (US) or type P1 (EN 143)
respirator.
Hand Protection: Compatible chemical-resistant gloves.
Eye Protection: Chemical safety goggles.

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9 - Physical and Chemical Properties

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pH N/A
BP/BP Range N/A
MP/MP Range N/A
Flash Point N/A
Flammability N/A
Autoignition Temp N/A
Oxidizing Properties N/A
Explosive Properties N/A
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Explosion Limits N/A
Vapor Pressure N/A
Partition Coefficient Log Kow: 1,144
Viscosity N/A
Vapor Density N/A
Saturated Vapor Conc. N/A
Evaporation Rate N/A
Bulk Density N/A
Decomposition Temp. N/A
Solvent Content N/A
Water Content N/A
Surface Tension N/A
Conductivity N/A
Miscellaneous Data N/A
Solubility N/A

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10 - Stability and Reactivity

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STABILITY
Stable: Stable.
Materials to Avoid: Strong oxidizing agents.
HAZARDOUS DECOMPOSITION PRODUCTS
Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
Nitrogen oxides.
HAZARDOUS POLYMERIZATION
Hazardous Polymerization: Will not occur

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11 - Toxicological Information

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SIGNS AND SYMPTOMS OF EXPOSURE
To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
ROUTE OF EXPOSURE
Skin Contact: May cause skin irritation.
Skin Absorption: Harmful if absorbed through skin.
Eye Contact: May cause eye irritation.
Inhalation: Material may be irritating to mucous membranes and
upper respiratory tract. May be harmful if inhaled.
Ingestion: Harmful if swallowed.

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12 - Ecological Information

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No data available.

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13 - Disposal Considerations

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SUBSTANCE DISPOSAL
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. Observe all federal, state, and local
environmental regulations.

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14 - Transport Information

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RID/ADR
Non-hazardous for road transport.
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IMDG
Non-hazardous for sea transport.
IATA
Non-hazardous for air transport.

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15 - Regulatory Information

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16 - Other Information

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WARRANTY
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. Inc.,
shall not be held liable for any damage resulting from handling or
from contact with the above product. See reverse side of invoice
or packing slip for additional terms and conditions of sale.
Copyright 2010 Co. License granted to make
unlimitedpaper copies for internal use only.
DISCLAIMER
For R&D use only. Not for drug, household or other uses.
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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-硝基苄胺肟 在 盐酸 、 sodium nitrite 作用下， 生成 m-nitrobenzhydroxamoyl chloride
  参考文献：
  名称：

  一种合成富集15N同位素腈的新方法

  摘要：

  提出了一种由未标记腈合成15N标记腈的新合成方法。

  DOI：

  10.1007/bf01169715
• 作为产物：
  描述：

  m-nitrobenzhydroxamoyl chloride 在 氨 作用下， 以 乙醇 为溶剂， 生成 3-硝基苄胺肟
  参考文献：
  名称：

  α-氯醛肟、醛肟和酰胺肟的磺酸酯通过“亚砜”加成

  摘要：

  在三乙胺的存在下，芳族腈氧化物与甲磺酰氯和苄基磺酰氯反应生成 α-氯醛肟的磺酸酯。在相同的反应条件下...

  DOI：

  10.1139/v66-041

文献信息

• “One-pot” synthesis of amidoxime via Pd-catalyzed cyanation and amidoximation
  作者：Chu-Ting Yang、Jun Han、Jun Liu、Mei Gu、Yi Li、Jun Wen、Hai-Zhu Yu、Sheng Hu、Xiaolin Wang

  DOI：10.1039/c4ob02456g

  日期：——

  “One-pot” synthesis of amidoxime was developed for studies on the interactions between amidoxime and uranyl.

  “一锅法”合成酰胺肟，用于研究酰胺肟与铀酰之间的相互作用。
• [EN] PYRROLOTRIAZINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE PYRROLOTRIAZINE KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015054358A1

  公开（公告）日：2015-04-16

  The present disclosure is generally directed to compounds which can inhibit AAK1 (adaptor associated kinase 1), compositions comprising such compounds, and methods for inhibiting AAK1.

  本公开涉及一般可抑制AAK1（适配器相关激酶1）的化合物，包括这类化合物的组合物，以及抑制AAK1的方法。
• Synthesis of 3,5-disubstituted-1,2,4-oxadiazoles using tetrabutylammonium fluoride as a mild and efficient catalyst
  作者：Anthony R Gangloff、Joane Litvak、Emma J Shelton、David Sperandio、Vivian R Wang、Kenneth D Rice

  DOI：10.1016/s0040-4039(00)02288-7

  日期：2001.2

  Tetrabutylammonium fluoride (TBAF) was found to be a mild and efficient catalyst for the synthesis of 3,5-disubstituted-1,2,4-oxadiazoles. Using 0.1–1.0 equivalents of TBAF in THF for 1–24 h at room temperature, alkanoyl- and aroyloxyamidines were converted in high yield to the corresponding 3,5-disubstituted-1,2,4-oxadiazoles. A variety of R and R′ substituents were investigated.

  发现四丁基氟化铵（TBAF）是合成3,5-二取代-1,2,4-恶二唑的温和而有效的催化剂。在室温下，使用THF中的0.1–1.0当量的TBAF，在室温下放置1–24小时，可以将烷酰基-和芳酰氧基am以高收率转化为相应的3,5-二取代-1,2,4-恶二唑。研究了各种R和R'取代基。
• Synthesis and Properties of Energetic 1,2,4-Oxadiazoles
  作者：Zuoquan Wang、Hong Zhang、Farukh Jabeen、Girinath Gopinathan-Pillai、Justin A. Arami、Benjamin J. Killian、Kelcie D. Stiegler、Dalia S. Yudewitz、Pauline L. Thiemann、Jessica D. Turk、Wenfeng Zhou、Peter J. Steel、C. Dennis Hall、Alan R. Katritzky

  DOI：10.1002/ejoc.201501056

  日期：2015.12

  reported and the effects of nitro groups in the aromatic rings on the experimental heats of decomposition (ΔHd) and heats of combustion (ΔHc) are evaluated. Heats of formation (ΔHf) and densities (ρ) were calculated and correlations between ΔHd and ΔHf were assessed for these compounds. Experimental determination of ρ (by gas pycnometry) on a selection of the compounds led to the calculation of detonation

  报道了一系列 3,5-二-芳基-1,2,4-恶二唑的合成和表征，以及芳环中硝基对实验分解热 (ΔHd) 和燃烧热 (ΔHc) 的影响) 进行评估。计算了这些化合物的形成热 (ΔHf) 和密度 (ρ)，并评估了 ΔHd 和 ΔHf 之间的相关性。对选择的化合物进行 ρ（通过气体比重测定法）的实验确定导致通过 Explo 5 程序计算爆速 (VD)、爆压 (PD) 和比冲 (ISP) 参数。化合物 (4i) 的 X 射线分析证实了该结构，并显示出晶体密度（在 120 K 下）与气体比重测定法确定的接近。
• A second generation of 1,2,4-oxadiazole derivatives with enhanced solubility for inhibition of 3-hydroxykynurenine transaminase (HKT) from <i>Aedes aegypti</i>
  作者：Larissa G. Maciel、Andrey da S. Barbosa、Edilson B. de Alencar-Filho、Thereza A. Soares、Janaína V. dos Anjos

  DOI：10.1039/d0md00305k

  日期：——

  (HKT). Previously, we have reported the effectiveness of 1,2,4-oxadiazole derivatives acting as larvicides for A. aegypti and AeHKT inhibitors from in vitro and in silico studies. Here, we report the synthesis of new sodium 4-[3-(aryl)-1,2,4-oxadiazol-5-yl] propanoates and the cognate HKT-inhibitory activity. These new derivatives act as competitive inhibitors with IC50 values in the range of 42 to 339

  控制埃及伊蚊种群最广泛使用的方法是化学控制方法。它代表了一种通过病媒控制来遏制多种疾病（例如登革热、寨卡、基孔肯雅热、黄热病）的省时且经济有效的方法。因此，为了最大限度地减少杀虫剂抗药性的上升，必须发现与现有化合物具有不同作用方式的新化合物。解毒酶是发现新杀虫剂的一个有吸引力的目标。犬尿氨酸途径是一条重要的代谢途径，它产生化学稳定的黄尿酸，由活性氧和氮物质的前体 3-羟基犬尿氨酸通过 3-羟基犬尿氨酸转氨酶 (HKT) 生物合成。此前，我们通过体外和计算机研究报道了 1,2,4-恶二唑衍生物作为埃及伊蚊和 AeHKT 抑制剂的杀幼剂的有效性。在这里，我们报道了新型 4-[3-(芳基)-1,2,4-恶二唑-5-基]丙酸钠的合成及其同源 HKT 抑制活性。这些新衍生物可作为竞争性抑制剂，IC 50值在 42 至 339 μM 范围内。我们进一步对我们小组先前报道的先前合成的4-[3-(芳基)-1