sodium nitromalonaldehyde | 34461-00-2

• 物质功能分类: 有机原料 - 醛类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: sodium nitromalonaldehyde
• 英文别名: Natrium-nitro-malondialdehyd；nitromalonaldehyde sodium salt
• CAS: 34461-00-2
• 化学式: C₃H₂NNaO₄
• 分子量: 139.043
• InChiKey: GUOZEWOFYJMVST-UHFFFAOYSA-N

物化性质

• 熔点：
  120-124 °C
• 沸点：
  15.6°C

计算性质

• 辛醇/水分配系数(LogP)：
  -0.65
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  63.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  F,C
• 安全说明：
  S16,S26,S33,S36/37/39,S45
• 危险类别码：
  R20/21/22,R18,R14,R11,R34,R19
• 海关编码：
  2914190090
• 储存条件：
  2~8°C

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Sodium nitromalonaldehyde monohydrate
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. : 34461-00-2
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
Acute toxicity, Inhalation (Category 4), H332
Acute toxicity, Dermal (Category 4), H312
Acute toxicity, Oral (Category 4), H302
Skin corrosion (Category 1B), H314
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
F, C Highly flammable, Corrosive R11, R14, R18, R19, R20/21/22, R34
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 Danger
Hazard statement(s)
H302 Harmful if swallowed.
H312 Harmful in contact with skin.
H314 Causes severe skin burns and eye damage.
H332 Harmful if inhaled.
Precautionary statement(s)
P280 Wear protective gloves/ protective clothing/ eye protection/ face
protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P310 Immediately call a POISON CENTER or doctor/ physician.
Supplemental Hazard information (EU)
EUH014 Reacts violently with water.
EUH018 In use may form flammable/explosive vapour-air mixture.
EUH019 May form explosive peroxides.
Other hazards
May form explosive peroxides.

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : Sodium nitromalondialdehydemonohydrate
Sodium nitromalonic dialdehydemonohydrate
Sodium nitropropanedialmonohydrate
(1-Formyl-1-nitro-2-oxoethyl)sodiummonohydrate
3-Hydroxy-2-nitro-2-propenalsodium saltmonohydrate
3-Hydroxy-2-nitroacroleinsodium saltmonohydrate
Formula : C3H2NNaO4 · H2O
Molecular Weight : 157,06 g/mol
CAS-No. : 34461-00-2
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Sodium nitromalonaldehyde monohydrate
CAS-No. 34461-00-2 Acute Tox. 4; Skin Corr. 1B; <= 100 %
H302, H312, H314, H332,
EUH014, EUH018, EUH019
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Sodium nitromalonaldehyde monohydrate
CAS-No. 34461-00-2 F, C, R11 - R14 - R18 - R19 - <= 100 %
R20/21/22 - R34
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
Take off contaminated clothing and shoes immediately. 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
Do NOT induce vomiting. 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
Dry powder
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Sodium oxides
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. Do not flush with water. 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.
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.
Never allow product to get in contact with water during storage.
Recommended storage temperature: 2 - 8 °C
Specific end use(s)
Apart 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
Face shield and safety glasses 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, Flame retardant protective 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
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. 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: 120 - 124 °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
Reacts violently with water.
Conditions to avoid
Exposure to moisture.
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
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., Cough, Shortness of breath, Headache, Nausea

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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. 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：

  1-硝基乙酮 、 sodium nitromalonaldehyde 在 sodium hydroxide 、 盐酸 作用下， 以 水 为溶剂， 反应 18.0h， 生成 2,4-二硝基酚
  参考文献：
  名称：

  Trinitrotoluene (TNT) and environmentally friendly methods for making the same

  摘要：

  一种制备2,4,6-三硝基甲苯（TNT）化合物的环保方法包括提供硝基马隆二醛、提供二硝基化合物、将硝基马隆二醛与二硝基化合物反应以产生醛缩中间体化合物，并将中间体化合物经过环脱水机制处理，以环保方式生产2,4,6-三硝基甲苯（TNT）化合物。另一种实施方式包括一种环保方法，用于制备2,4,6-三硝基甲苯（TNT）化合物，包括提供硝基甲基氨基六氟磷酸酯、提供二硝基化合物、将硝基甲基氨基六氟磷酸酯与二硝基化合物反应以产生醛缩中间体化合物，并将中间体化合物经过环脱水机制处理，以生产环保的2,4,6-三硝基甲苯（TNT）化合物。本发明的实施例包括通过上述描述的方法生产的2,4,6-三硝基甲苯（TNT）化合物。

  公开号：

  US06881871B1

文献信息

• Novel intramolecular Diels-Alder reactions of pyrimidines. Synthesis of heterocyclic annelated pyridines
  作者：August E. Frissen、Antonius T.M. Marcelis、Henk C. van der Plas

  DOI：10.1016/s0040-4039(01)81049-2

  日期：1987.1

  Pyrimidines carrying a dienophilic side-chain at the 2 or 5 position undergo intramolecular Diels-Alder reactions to give heterocyclic annelated pyridines.

  在2或5位带有双亲性侧链的嘧啶经过分子内Diels-Alder反应，得​​到杂环退火的吡啶。
• 2,4-Diamino-5-deaza-6-Substituted Pyrido[2,3-<i>d</i>]pyrimidine Antifolates as Potent and Selective Nonclassical Inhibitors of Dihydrofolate Reductases
  作者：Aleem Gangjee、Anil Vasudevan、Sherry F. Queener、Roy L. Kisliuk

  DOI：10.1021/jm950786p

  日期：1996.1.1

  reversal of the C9-N10 bridge present in folates and most antifolates. The synthesis of the compounds involved the reaction of 2,4,6-triaminopyrimidine with the sodium salt of nitromalonaldehyde to afford the key intermediate 2,4-diamino-6-nitropyrido[2,3-d]pyrimidine (7), in a single step. Reduction of 7 to the 2,4,6-triaminopyrido[2,3-d]pyrimidine (8), followed by reductive amination with the appropriate

  合成了十五种新颖的非经典药物和两种经典的2,4-二氨基-6-（苄基氨基）吡啶并[2,3-d]嘧啶类抗叶酸药，作为卡氏肺囊虫，（pc）弓形虫，（tg）大鼠肝的潜在抑制剂（rl） ，以及人（h）重组二氢叶酸还原酶（DHFR）。这些类似物缺乏5-甲基取代，这对提高hDHFR抑制活性是重要的。此外，它们还包含了叶酸和大多数抗叶酸中存在的C9-N10桥的逆转。化合物的合成涉及2,4,6-三氨基嘧啶与亚硝基丙二醛钠盐的反应，得到关键的中间体2,4-二氨基-6-硝基吡啶并[2,3-d]嘧啶（7）。一小步。将7还原为2,4,6-三氨基吡啶并[2,3-d]嘧啶（8），然后用适当的苯甲醛或苯乙醛进行还原胺化，得到目标化合物。使用甲醛和氰基硼氢化钠进行这些类似物的N9甲基化。该类似物表现出对pcDHFR和tgDHFR的显着抑制。N9甲基化显着增加了DHFR抑制能力。化合物11，对tgDHFR的选择性比为9.4的
• Fluorinated Benzo(h)quinolines and Benzo(f)quinolines.
  作者：Ken-ichi SAEKI、Masato TOMOMITSU、Yutaka KAWAZOE、Kunitaka MOMOTA、Hiroshi KIMOTO

  DOI：10.1248/cpb.44.2254

  日期：——

  Thirteen kinds of fluorinated derivatives of benzo[h]quinoline and benzo[f]quinoline were synthesized by means of the Schiemann reaction or Skraup reaction, or by an electrolytic method. The synthesized derivatives carry one or two fluorine atoms at the bay-region, the K-region, and/or on the pyridine moiety of the molecules. These compounds can be used as models to examine the effect upon genotoxicity of fluorine substitution at appropriate sites on aromatic rings. Physicochemical and spectroscopic data of the fluorinated derivatives are given.

  合成了十三种苯并[h]喹啉和苯并[f]喹啉的氟化衍生物，这些衍生物是通过施曼反应、斯克劳普反应或电解法合成的。所合成的衍生物在分子的湾区、K区和/或吡啶部分带有一个或两个氟原子。这些化合物可以作为模型，用于研究在芳香环的适当位置上氟取代对基因毒性的影响。提供了氟化衍生物的物理化学和光谱数据。
• [EN] SUBSTITUTED BICYCLIC AROMATIC CARBOXAMIDE AND UREA DERIVATIVES AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DÉRIVÉS DE CARBOXAMIDE ET D'URÉE AROMATIQUES BICYCLIQUES SUBSTITUÉS EN TANT QUE LIGANDS DE RÉCEPTEUR DE VANILLOÏDE
  申请人：GRUENENTHAL GMBH

  公开号：WO2013013816A1

  公开（公告）日：2013-01-31

  The invention relates to substituted bicyclic aromatic carboxamide and urea derivatives as vanilloid receptor ligands, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  该发明涉及取代的双环芳香羧酰胺和脲衍生物作为辣椒素受体配体，涉及含有这些化合物的药物组合物，以及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• The Smiles rearrangement of 2-aryloxy-5-nitrophenoxides. Attempted routes to benzoxirens and tribenzo[b,e,h]trioxonins
  作者：Christopher A. Ramsden

  DOI：10.1039/p19810002456

  日期：——

  8-dinitrodibenzo-p-dioxins (6d) and (6e). The mechanism of formation of the 2,8-isomer (6e) is shown to involve Smiles rearrangement of potassium 2-(2-bromo-5-nitrophenoxy)-5-nitrophenoxide (9a). Further examples of Smiles rearrangements of 2-aryloxy-5-nitrophenoxides and an attempted synthesis of the tribenzo-[b,e,h]trioxonin derivatives (16) are described.

  通过2-卤代苯氧化物的热解形成二苯并-p-二恶英似乎不涉及中间体苯并氧杂s。2-溴-5-硝基苯氧钾（1b）的热自缩合得到2,7-和2,8-二硝基二苯并-p-二恶英的混合物（6d）和（6e）。2,8-异构体（6e）的形成机理涉及2-（2-溴-5-硝基苯氧基）-5-硝基苯酚钾（9a）的Smiles重排。描述了2-芳氧基-5-硝基苯氧化物的Smiles重排和尝试合成三苯并- [ b，e，h ]三氧黄酮衍生物（16）的其他实例。