Cas no 149794-99-0 (3-Buten-2-one,3-methyl-4-nitro-, (3Z)-)
149794-99-0 structure
Product Name:3-Buten-2-one,3-methyl-4-nitro-, (3Z)-
CAS No:149794-99-0
MF:C5H7NO3
MW:129.113981485367
CID:100080
Update Time:2024-01-24
3-Buten-2-one,3-methyl-4-nitro-, (3Z)- Chemical and Physical Properties
Names and Identifiers
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- 3-Buten-2-one,3-methyl-4-nitro-, (3Z)-
- 3-Buten-2-one, 3-methyl-4-nitro-, (3Z)- (9CI)
- 3-Buten-2-one, 3-methyl-4-nitro-, (3Z)-
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- Inchi： 1S/C5H7NO3/c1-4(5(2)7)3-6(8)9/h3H,1-2H3/b4-3-
- InChI Key： HBLOOLAOJAVRTK-ARJAWSKDSA-N
- SMILES： CC(=O)/C(/C)=C\[N+]([O-])=O
Computed Properties
- Exact Mass: 129.04261
- Monoisotopic Mass: 129.043
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 1
- Complexity: 166
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 62.9A^2
Experimental Properties
- Density: 1.128±0.06 g/cm3(Predicted)
- Boiling Point: 222.4±23.0 °C(Predicted)
- PSA: 60.21
3-Buten-2-one,3-methyl-4-nitro-, (3Z)- Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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