Methyl 3-nitrobenzoate 3-硝基苯甲酸甲酯

CAS 618-95-1 MFCD00007250

化学结构图

618-95-1
SMILES: COC(=O)c1cccc([N+](=O)[O-])c1

化学属性

Mol. FormulaC8H7NO4
Mol. Weight181.15
Boiling Point284.7°C at 760 mmHg
Melting Point78-80°C
TSCAYes
Solubility不溶
Flash Point136.8°C
Appearance 白色针状结晶。熔点78℃，沸点279℃。微溶于乙醇、乙醚、甲醇，不溶于水。

别名和识别编码

Chemical NameMethyl 3-nitrobenzoate, 98%
MDL NumberMFCD00007250
PubChem Substance ID69260
CAS Number618-95-1
EC Number210-573-0
Reaxys-RN392449
Beilstein Registry Number9,378
Synonym Methyl 3-nitrobenzoate {LY} Methyl 3-nitrobenzoate {} {LY} Methyl 3-nitrobenzoate {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 3-nitrobenzoate {} {} {} {} {} {} {} {} {} {} {} {}
Chemical Name Translation3-硝基苯甲酸甲酯
InChIKeyAXLYJLKKPUICKV-UHFFFAOYSA-N
LabNetwork Molecule IDLN00223064
InChIInChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
Canonical SMILESO=C(OC)C1=CC=CC([N+]([O-])=O)=C1
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分类

  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; ester; 1fragment
  • {SNA} Building Blocks, C8 to C9, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks
  • Building Blocks, C8 to C9, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks

相关文献及参考

  • Beil. 9 ,378
  • FT-IR 2 (2), 2862:B / FT-IR 1 (2), 304:C / FT-NMR 1 (2), 1266:B / IR-Spectra (3), 1034:C / IR-Spectra (2), 905:B / NMR-Reference 2 (2), 285:C / RegBook 1 (2), 1913:M / Structure Index 1 , 307:C:4 / Vapor Phase 3 , 1373:B
  • Short: III/20a Title: Nuclear Quadrupole Resonance Spectroscopy Data: Nuclei D ... Cl Author: Chihara, H.; Nakamura, N. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: III/20a Year: 1988 Keyword: NQR ISBN: 3-540-18161-X ISBN: 978-3-540-18161-3 Internet Resource: DOI:10.1007/b31153 RefComment: IX,677 pages. Hardcover Abstract: Nuclear Quadrupole Resonance Spectroscopy has become a standard method for structural research in molecular and solid state physics as well as for different branches of chemistry. The volumes cover data for more than 8,000 substances in the solid state. Data for free molecules have been published in volumes II/14 and II/15 of the New Series. The tables are arranged according to the atomic number of the elements.
  • Short: III/35D2 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 2: Aromatic Compounds Author: Mikhova, B. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D2 Year: 2005 Keyword: aromatic compounds; carbon-13; chemical shift; coupling constant; molecular structure ISBN: 978-3-540-20189-2 ISBN: 3-540-20189-0 Internet Resource: DOI:10.1007/b83345 RefComment: VIII, 291 p., Hardcover RefComment: Written for Science and engineers in the fields of physics, chemistry and physical chemistry who inted to use NMR to study the structure and the binding of molecules Abstract: Nuclear Magnetic Resonance (NMR) is based on the fact that certain nuclei exhibit a magnetic moment, orient by a magnetic field, and absorb characteristic frequencies in the radiofrequency part of the spectrum. The spectral lines of the nuclei ar

安全信息

WGK Germany3
Safety Statements
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

其他信息

  • 上游原料:硝酸 --> 苯甲酸甲酯
  • TCI Shanghai:3-硝基苯甲酸甲酯 Methyl 3-Nitrobenzoate,>;98.0%(GC)(618-95-1)
  • 用途二:用于有机合成。
  • 方法一:由苯甲酸甲酯经硝化而得。将浓硫酸加入干燥的反应锅内，冷至0-10℃，慢慢加入苯甲酸甲酯，再滴加发烟硝酸和浓硫酸的混合液，控制制温度5-15℃。加毕，在15℃反应1h。冷却，加冰析出间硝基苯甲酸甲酯。过滤，用醇洗去油状物，水洗得成品。收率80%。
  • MOL 文件:618-95-1.mol
  • 图谱信息:3-硝基苯甲酸甲酯(618-95-1)红外图谱(IR1) 3-硝基苯甲酸甲酯(618-95-1)质谱(MS) 3-硝基苯甲酸甲酯(618-95-1)红外图谱(IR2) 3-硝基苯甲酸甲酯(618-95-1)核磁图( 13 CNMR) 3-硝基苯甲酸甲酯(618-95-1)红外图谱(IR3) 3-硝基苯甲酸甲酯(618-95-1)核磁图( 1 HNMR)
  • Alfa Aesar:3-硝基苯甲酸甲酯,98+% Methyl 3-nitrobenzoate, 98+%(618-95-1)
  • 用途一:用作有机合成中间体
  • Acros Organics:3-硝基苯甲酸甲酯 Methyl 3-nitrobenzoate, 98%(618-95-1)
  • 3-硝基苯甲酸甲酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 N0157 3-硝基苯甲酸甲酯 Methyl 3-Nitrobenzoate 25G 195元 2014/06/02 N0157 3-硝基苯甲酸甲酯 Methyl 3-Nitrobenzoate 500G 1670元 2010/06/21 168445000 3-硝基苯甲酸甲酯 Methyl 3-nitrobenzoate 98% 500 GR 1640元
  • Sigma Aldrich:618-95-1(sigmaaldrich)

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Nitrogen Compounds 氮化合物
  5. Nitro Compounds 硝基化合物
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Esters - Carbonyl Compounds
  6. C8 to C9 - Esters
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Esters
  6. C6 to C7

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