Cas no 874362-35-3 (Benzene, 2-methyl-1,5-dinitro-3-pentyl-)
874362-35-3 structure
Product Name:Benzene, 2-methyl-1,5-dinitro-3-pentyl-
CAS No:874362-35-3
MF:C12H16N2O4
MW:252.266443252563
CID:1893571
PubChem ID:71412850
Update Time:2025-04-21
Benzene, 2-methyl-1,5-dinitro-3-pentyl- Chemical and Physical Properties
Names and Identifiers
-
- 2-methyl-1,5-dinitro-3-pentylbenzene
- Benzene, 2-methyl-1,5-dinitro-3-pentyl-
- DTXSID20832385
- 874362-35-3
-
- Inchi： 1S/C12H16N2O4/c1-3-4-5-6-10-7-11(13(15)16)8-12(9(10)2)14(17)18/h7-8H,3-6H2,1-2H3
- InChI Key： XJBUDSDHOSNUQA-UHFFFAOYSA-N
- SMILES： [O-][N+](C1=CC(=CC(=C1C)CCCCC)[N+](=O)[O-])=O
Computed Properties
- Exact Mass: 252.11100700Da
- Monoisotopic Mass: 252.11100700Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 297
- 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
- XLogP3: 4.4
- Topological Polar Surface Area: 91.6?2
Benzene, 2-methyl-1,5-dinitro-3-pentyl- Related Literature
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Yuan-Jun Tong,Lu-Dan Yu,Lu-Lu Wu,Shu-Ping Cao,Ru-Ping Liang,Li Zhang,Xing-Hua Xia,Jian-Ding Qiu Chem. Commun., 2018,54, 7487-7490
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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