Cas no 500303-55-9 (BENZENEACETONITRILE, 4-(1-METHYLETHYL)-2-NITRO-)
500303-55-9 structure
Product Name:BENZENEACETONITRILE, 4-(1-METHYLETHYL)-2-NITRO-
CAS No:500303-55-9
MF:C11H12N2O2
MW:204.225182533264
CID:3371068
Update Time:2025-04-21
BENZENEACETONITRILE, 4-(1-METHYLETHYL)-2-NITRO- Chemical and Physical Properties
Names and Identifiers
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- BENZENEACETONITRILE, 4-(1-METHYLETHYL)-2-NITRO-
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- Inchi： 1S/C11H12N2O2/c1-8(2)10-4-3-9(5-6-12)11(7-10)13(14)15/h3-4,7-8H,5H2,1-2H3
- InChI Key： KSPHRQIQLORGEQ-UHFFFAOYSA-N
- SMILES： C1(CC#N)=CC=C(C(C)C)C=C1[N+]([O-])=O
Computed Properties
- Exact Mass: 204.09
- Monoisotopic Mass: 204.09
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 274
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 69.6A^2
BENZENEACETONITRILE, 4-(1-METHYLETHYL)-2-NITRO- Related Literature
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Hailing Chen,Lu Yin,Meng Liu,Laibing Wang,Michiya Fujiki,Wei Zhang RSC Adv., 2019,9, 4849-4856
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Raheleh Torabi,Hedayatollah Ghourchian,Massoud Amanlou Org. Biomol. Chem., 2016,14, 8141-8153
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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