Cas no 646054-87-7 (Benzene, 1,3-diazido-2-methyl-)
646054-87-7 structure
Product Name:Benzene, 1,3-diazido-2-methyl-
CAS No:646054-87-7
MF:C7H6N6
MW:174.162739276886
CID:421791
PubChem ID:71379514
Update Time:2025-04-19
Benzene, 1,3-diazido-2-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1,3-diazido-2-methyl-
- 1,3-diazido-2-methylbenzene
- SCHEMBL16774460
- DTXSID70802073
- 2,6-Diazidotoluene
- 646054-87-7
-
- Inchi： 1S/C7H6N6/c1-5-6(10-12-8)3-2-4-7(5)11-13-9/h2-4H,1H3
- InChI Key： QKXIYRJSJBECNX-UHFFFAOYSA-N
- SMILES： N(C1C=CC=C(C=1C)N=[N+]=[N-])=[N+]=[N-]
Computed Properties
- Exact Mass: 174.06558
- Monoisotopic Mass: 174.06539422g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 236
- 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: 4.2
- Topological Polar Surface Area: 28.7?2
Experimental Properties
- PSA: 97.52
Benzene, 1,3-diazido-2-methyl- Related Literature
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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