61312-84-3 (对硝基苄基乙酰乙酸乙酯,4-Nitrobenzyl acetoacetate)

快速询单

结构式：

对硝基苄基乙酰乙酸乙酯MOL文件

CAS号：

61312-84-3

中文名称：

对硝基苄基乙酰乙酸乙酯

英文名称：

4-Nitrobenzyl acetoacetate

安全信息：

分子式：

C₁₁H₁₁NO₅

分子量：

237.208743333817

对硝基苄基乙酰乙酸乙酯(61312-84-3)名称与标识符

名称

中文别名：

对硝基苄基乙酰乙酸乙酯;对硝基乙酰乙酸苄酯;乙酰乙酸对硝基苄酯;对硝基苄基乙酰乙酸酯;乙酰乙酸-4-硝基苄酯;4-硝基乙酰乙酸苄酯;4-Nitrobenzyl Acetoacetate 乙酰乙酸-4-硝基苄酯;2-氨基-4,6-二氯-5-甲酰氨基嘧啶;2-硝基咪唑;乙酰乙酸对硝基苄酯,对硝基乙酰乙酸苄酯;

英文别名：

4-Nitrobenzyl 3-oxobutanoate;PNBATAT;P-NITRO BENZYL ACETOACETATE;PARA NITRO BENZYL ACETOACETATE;4-NITROBENZYL ACETOACETATE;(4-nitrophenyl)methyl 3-oxobutanoate;2-NitroiMidazole;Acetoacetic Acid 4-Nitrobenzyl Ester;p-nitrobenzyl acetoacetate;AK111412;Butanoic acid, 3-oxo-, (4-nitrophenyl)methyl ester;KSC493O5D;Acetoacetic acid 4-nitrobenzyl;KQPGVCMZXFBYMM-UHFFFAOYSA-N;CN0012;(4-Nitrophenyl)methyl-3-oxobutanoate;FT-0640743;AMY41282;MFCD00799237;CS-W012860;SCHEMBL5765803;A833153;61312-84-3;DTXSID90375411;N0875;3-trifluoromethylpropionanilide;AS-15175;AKOS015890400;SY036167;E78113;DB-053836;4-Nitrobenzyl Acetylacetate; p-Nitrobenzyl 3-Oxobutanoate; p-Nitrobenzyl Acetoacetate;

标识符

MDL：

MFCD00799237

InChIKey：

KQPGVCMZXFBYMM-UHFFFAOYSA-N

Inchi：

1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3

SMILES：

O(C(CC(C)=O)=O)CC1C=CC(=CC=1)[N+](=O)[O-]

对硝基苄基乙酰乙酸乙酯(61312-84-3)物化性质

实验特性

LogP : 2.14030
PSA : 89.19000
折射率 : 1.542
沸点 : 376.5°C at 760 mmHg
熔点 : 42.0 to 46.0 deg-C
蒸气压 : 0.0±0.9 mmHg at 25°C
闪点 : 170.5±24.3 °C
颜色与性状 : 黄色结晶粉末
最大波长(λmax) : 267(CH2Cl2)(lit.)
密度 : 1.3±0.1 g/cm3

计算特性

精确分子量 : 237.06400
氢键供体数量 : 0
氢键受体数量 : 5
可旋转化学键数量 : 5
同位素质量 : 237.064
重原子数量 : 17
复杂度 : 302
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.6
拓扑分子极性表面积 : 89.2

对硝基苄基乙酰乙酸乙酯(61312-84-3)安全信息

符号： GHS08
安全说明： H341
危害声明：H341
警示性声明：P201-P202-P280-P308+P313-P405-P501
提示语：警告
储存条件： Store at room temperature
信号词： Warning

对硝基苄基乙酰乙酸乙酯(61312-84-3)国际标准相关数据

EINECS：

125307740

对硝基苄基乙酰乙酸乙酯(61312-84-3)海关数据

海关编码：

2918300090

海关数据：

中国海关编码：

2918300090

概述：

2918300090 其他含醛基或酮基不含其他含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0% 退税率:9.0% 监管条件:无最惠国关税:6.5% 普通关税:30.0%

申报要素：

品名, 成分含量, 用途

Summary：

2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

对硝基苄基乙酰乙酸乙酯(61312-84-3)推荐厂家更多厂家(56)

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对硝基苄基乙酰乙酸乙酯(61312-84-3)相关文献

1. Biocatalytic dynamic kinetic reductive resolution with ketoreductase from Klebsiella pneumoniae: the asymmetric synthesis of functionalized tetrahydropyrans
Rasmita Barik,Joydev Halder,Samik Nanda Org. Biomol. Chem. 2019 17 8571
2. Expedient approach for trans-esterification of β-keto esters under solvent free conditions using silica supported boric acid (SiO2–H3BO3) as a recyclable catalyst
Kamal Das,Swapan Majumdar RSC Adv. 2022 12 21493

对硝基苄基乙酰乙酸乙酯(61312-84-3)参考资料

Reaxys RN：

5551585

Beilstein：

MFCD00799237

PubChem CID：

125307740

对硝基苄基乙酰乙酸乙酯(61312-84-3) MSDS

基础信息

Name:	p-Nitrobenzyl acetoacetate Material Safety Data Sheet
Synonym:
CAS:	61312-84-3

Section 1 - Chemical Product ? MSDS Name:p-Nitrobenzyl acetoacetate Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
61312-84-3	p-Nitrobenzyl acetoacetate		unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
Non-irritating to the eyes.
Skin:
Non-irritating to the skin. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
? Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
? General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
? Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 61312-84-3: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Solid
Color: Not available.
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 44 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: <0,1% (20C)
Specific Gravity/Density:
Molecular Formula: C11H11NO5
Molecular Weight: 237.21

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 61312-84-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
p-Nitrobenzyl acetoacetate - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

Section 13 - DISPOSAL CONSIDERATIONS
? Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
?
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 61312-84-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 61312-84-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 61312-84-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A