6786-32-9 ((Nitro benzoate)

快速询单

结构式：

Nitro benzoateMOL文件

CAS号：

6786-32-9

英文名称：

Nitro benzoate

分子式：

C₇H₅NO₄

分子量：

167.118901968002

Nitro benzoate(6786-32-9)名称与标识符

名称

英文别名：

nitro benzoate;SCHEMBL36888;DTXSID10484099;6786-32-9;JBCXQJHXIYZCNI-UHFFFAOYSA-N;Benzoylnitrat;

标识符

InChIKey：

JBCXQJHXIYZCNI-UHFFFAOYSA-N

Inchi：

1S/C7H5NO4/c9-7(12-8(10)11)6-4-2-1-3-5-6/h1-5H

SMILES：

O(C(C1C=CC=CC=1)=O)[N+](=O)[O-]

Nitro benzoate(6786-32-9)物化性质

计算特性

精确分子量 : 167.02185764g/mol
氢键供体数量 : 0
氢键受体数量 : 4
可旋转化学键数量 : 2
同位素质量 : 167.02185764g/mol
重原子数量 : 12
复杂度 : 180
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） : 1.9
拓扑分子极性表面积 : 72.1Å²

Nitro benzoate(6786-32-9)相关文献

1. 496. Kinetics and mechanism of aromatic nitration. Part V. Nitration by acyl nitrates, particularly by benzoyl nitrate
V. Gold,E. D. Hughes,C. K. Ingold J. Chem. Soc. 1950 2467
2. The reactions of some indole derivatives with benzoyl nitrate. Novel oxidative coupling reactions of 2-methylindoles
G. Berti,A. Da Settimo,E. Nannipieri J. Chem. Soc. C 1968 2145
3. Use of zeolites for greener and more para-selective electrophilic aromatic substitution reactions
Keith Smith,Gamal A. El-Hiti Green Chem. 2011 13 1579
4. I.—The preparation and reactions of benzoyl nitrate
Francis Ernest Francis J. Chem. Soc. Trans. 1906 89 1
5. Scientific advances in sulfuric acid free toluene nitration
I. Sreedhar,Manvendra Singh,K. V. Raghavan Catal. Sci. Technol. 2013 3 2499
6. Reactions of organometallic complexes with carbon monoxide. Part I. Carbonylation and reduction of arylmercury(II) complexes and some related reactions of ethylene
L. R. Barlow,J. M. Davidson J. Chem. Soc. A 1968 1609
7. Aroyl peroxides. Part VI. Reactions of aroyl peroxides with nitrogen dioxide
Yvonne Rees,Gareth H. Williams J. Chem. Soc. Perkin Trans. 1 1974 2266
8. Organic chemistry
J. Chem. Soc. Abstr. 1907 92 A1
9. Using highly time-resolved online mass spectrometry to examine biogenic and anthropogenic contributions to organic aerosol in Beijing
Archit Mehra,Manjula Canagaratna,Thomas J. Bannan,Stephen D. Worrall,Asan Bacak,Michael Priestley,Dantong Liu,Jian Zhao,Weiqi Xu,Yele Sun,Jacqueline F. Hamilton,Freya A. Squires,James Lee,Daniel J. Bryant,James R. Hopkins,Atallah Elzein,Sri Hapsari Budisulistiorini,Xi Cheng,Qi Chen,Yuwei Wang,Lin Wang,Harald Stark,Jordan E. Krechmer,James Brean,Eloise Slater,Lisa Whalley,Dwayne Heard,Bin Ouyang,W. Joe F. Acton,C. Nicholas Hewitt,Xinming Wang,Pingqing Fu,John Jayne,Douglas Worsnop,James Allan,Carl Percival,Hugh Coe Faraday Discuss. 2021 226 382
10. 131. The nitration of anisole
P. H. Griffiths,W. A. Walkey,H. B. Watson J. Chem. Soc. 1934 631