82891-99-4 (2-(2-硝基乙基)-[1,3]二氧戊烷,2-(2-Nitroethyl)1,3dioxolane)

快速询单

结构式：

2-(2-硝基乙基)-[1,3]二氧戊烷MOL文件

CAS号：

82891-99-4

中文名称：

2-(2-硝基乙基)-[1,3]二氧戊烷

英文名称：

2-(2-Nitroethyl)1,3dioxolane

分子式：

C₅H₉NO₄

分子量：

147.129261732101

2-(2-硝基乙基)-[1,3]二氧戊烷(82891-99-4)名称与标识符

名称

中文别名：

2-(2-硝基乙基)-[1,3]二氧戊烷;2-(2-硝基乙基)-1,3-二氧戊环;2-(2-硝乙基)-1,3-二氧环戊烷;2-(2-硝乙基)-1,3-二氧戊环;

英文别名：

2-(2-Nitroethyl)[1,3]dioxolane;2-(2-Nitroethyl)-1,3-dioxolane;2-(2-Nitroethyl)-[1,3]dioxolane;2-(2-Nitroethyl)-1,3-dioxolane (ACI);2-(2-nitro-ethyl)-[1,3]dioxolane;82891-99-4;ZYXOSRQIZOOVTN-UHFFFAOYSA-N;GS-4141;FT-0641887;CS-0197446;2-[4-[(2-chloro-4-nitrophenyl)azo]-N-(2-cyanoethyl)anilino]ethylacetate;DTXSID30447121;A847168;AMY879;J-505681;SCHEMBL1476006;3-Nitropropionaldehyde ethylene glycol acetal;2-(2-Nitroethyl)-1,3-dioxolane;SY033058;3-Nitropropionaldehyde ethylene glycol acetal;AKOS006227597;MFCD00040621;A840472;DB-056669;

标识符

MDL：

MFCD00040621

InChIKey：

ZYXOSRQIZOOVTN-UHFFFAOYSA-N

Inchi：

1S/C5H9NO4/c7-6(8)2-1-5-9-3-4-10-5/h5H,1-4H2

SMILES：

[O-][N+](CCC1OCCO1)=O

2-(2-硝基乙基)-[1,3]二氧戊烷(82891-99-4)物化性质

实验特性

LogP : 0.54930
PSA : 64.28000
沸点 : No data available
熔点 : No data available
蒸气压 : No data available
闪点 : No data available
颜色与性状 : No data avaiable
密度 : No data available

计算特性

精确分子量 : 147.05300
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 3
同位素质量 : 147.05315777g/mol
重原子数量 : 10
复杂度 : 115
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） : 0
拓扑分子极性表面积 : 64.3Å²

2-(2-硝基乙基)-[1,3]二氧戊烷(82891-99-4)安全信息

2-(2-硝基乙基)-[1,3]二氧戊烷(82891-99-4)海关数据

海关编码：

2932999099

海关数据：

中国海关编码：

2932999099

概述：

2932999099. 其他仅含氧杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途

Summary：

2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

2-(2-硝基乙基)-[1,3]二氧戊烷(82891-99-4)推荐厂家更多厂家(20)

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北京百灵威科技有限公司	18210857532	翟先生	3650742139	询单
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上海腾准生物科技有限公司	19821570922 021-34053661	张经理	3003871136	询单
金锦乐（湖南）化学有限公司		金锦乐	1226360695	询单

2-(2-硝基乙基)-[1,3]二氧戊烷(82891-99-4)合成路线

合成路线：1 步

58657-26-4

107-21-1

_83%

82891-99-4

反应条件：

1.1 Reagents: p-Toluenesulfonic acid , Boron trifluoride etherate

参考文献：

3-Nitropropanal and 3-nitropropanol: preparation of the parent compounds and derivatives

Oehrlein, Reinhold; et al, Synthesis, 1986, (7), 535-8

合成路线：1 步

58657-26-4

107-21-1

_68%

82891-99-4

反应条件：

1.1 Reagents: p-Toluenesulfonic acid monohydrate Solvents: Benzene

参考文献：

Asymmetric cyclopentannulation reactions: scope and limitation

Schanen, Patrick, 2003, , ,

合成路线：1 步

18742-02-4

_50%

82891-99-4

反应条件：

1.1 Reagents: Phloroglucinol , Sodium nitrite Solvents: Dimethyl sulfoxide ; 18 h, rt

参考文献：

A novel, broad-spectrum antitumor compound containing the 1-hydroxycyclohexa-2,5-dien-4-one group: The disclosure of a new antitumor pharmacophore in protoapigenone 1

Yuan, Qianying; et al, Bioorganic & Medicinal Chemistry Letters, 2011, 21(11), 3427-3430

合成路线：1 步

18742-02-4

_35%

82891-99-4

反应条件：

1.1 Reagents: Sodium nitrite Solvents: Dimethylformamide ; 6 h, rt

参考文献：

Henry reaction of fluorinated nitro compounds

Hu, Huawei; et al, Journal of Fluorine Chemistry, 2012, 133, 108-114

合成路线：2 步

107-21-1

107-02-8

82891-99-4

反应条件：

1.1 Reagents: Hydrogen bromide
2.1 Reagents: Sodium nitrite

参考文献：

A nitrile oxide based entry to 2,3-dihydropyran-4-ones. Synthesis of a protected version "compactin lactone" in racemic and optically active forms

Kozikowski, Alan P.; et al, Journal of Organic Chemistry, 1985, 50(6), 778-85

合成路线：2 步

107-02-8

82891-99-4

反应条件：

1.1 Reagents: Acetic acid , Sodium nitrite Solvents: Tetrahydrofuran
2.1 Reagents: p-Toluenesulfonic acid monohydrate Solvents: Benzene

参考文献：

Asymmetric cyclopentannulation reactions: scope and limitation

Schanen, Patrick, 2003, , ,

合成路线：2 步

107-02-8

82891-99-4

反应条件：

1.1 Reagents: Acetic acid , Sodium nitrite Solvents: Tetrahydrofuran
2.1 Reagents: p-Toluenesulfonic acid , Boron trifluoride etherate

参考文献：

3-Nitropropanal and 3-nitropropanol: preparation of the parent compounds and derivatives

Oehrlein, Reinhold; et al, Synthesis, 1986, (7), 535-8

2-(2-硝基乙基)-[1,3]二氧戊烷(82891-99-4)上下游

乙二醇 2-(2-溴乙基)-1,3-二氧戊环

2-(2-硝基乙基)-[1,3]二氧戊烷(82891-99-4) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: 2-(2-Nitroethyl)-1,3-dioxolane
Synonyms:

Section 2. Hazards identi?cation
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 2-(2-Nitroethyl)-1,3-dioxolane
CAS number: 82891-99-4

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
    ?ushing of the eyes by separating the eyelids with ?ngers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

Section 5. Fire ?ghting measures
    In the event of a ?re involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator
    Hand precaution:        Wear suitable gloves/gauntlets
    Skin protection:        Wear suitable protective clothing
    Eye protection:        Wear suitable eye protection
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly quali?ed
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    health and chemical hazard data given on this sheet.
    Store in closed vessels.
    Storage:

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not speci?ed
    Boiling point:        No data
    No data
    Melting point:
    Flash point:        No data
    Density:        No data
    Molecular formula:        C5H9NO4
    Molecular weight:        147.1

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ?ames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A