Cas no 617710-54-0 (Benzenemethanamine,a-methyl-3,5-dinitro-, (aS)-)
617710-54-0 structure
Product Name:Benzenemethanamine,a-methyl-3,5-dinitro-, (aS)-
CAS No:617710-54-0
MF:C8H9N3O4
MW:211.174761533737
CID:502111
Update Time:2026-04-29
Benzenemethanamine,a-methyl-3,5-dinitro-, (aS)- Chemical and Physical Properties
Names and Identifiers
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- Benzenemethanamine,a-methyl-3,5-dinitro-, (aS)-
- BENZENEMETHANAMINE, Α-METHYL-3,5-DINITRO-, (ΑS)-
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- Inchi： InChI=1S/C8H9N3O4/c1-5(9)6-2-7(10(12)13)4-8(3-6)11(14)15/h2-5H,9H2,1H3/t5-/m0/s1
- InChI Key： USMLPLKAUZIPIG-YFKPBYRVSA-N
- SMILES： C[C@@H](C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])N
Computed Properties
- Exact Mass: 211.05900
- Monoisotopic Mass: 211.059
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 238
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 118A^2
Experimental Properties
- PSA: 117.66000
- LogP: 3.26940
Benzenemethanamine,a-methyl-3,5-dinitro-, (aS)- Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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