Cas no 31234-01-2 (1H-Benzimidazole-6-acetonitrile,2-methyl-)
31234-01-2 structure
Product Name:1H-Benzimidazole-6-acetonitrile,2-methyl-
CAS No:31234-01-2
MF:C10H9N3
MW:171.198561429977
CID:298554
PubChem ID:45078489
Update Time:2025-04-19
1H-Benzimidazole-6-acetonitrile,2-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Benzimidazole-6-acetonitrile,2-methyl-
- 5-Benzimidazoleacetonitrile,2-methyl- (8CI)
- 2-(2-methyl-3H-benzimidazol-5-yl)acetonitrile
- 31234-01-2
- 2-(2-methyl-1H-benzo[d]imidazol-5-yl)acetonitrile
-
- Inchi： 1S/C10H9N3/c1-7-12-9-3-2-8(4-5-11)6-10(9)13-7/h2-3,6H,4H2,1H3,(H,12,13)
- InChI Key： LJBWPKZQPPMQEM-UHFFFAOYSA-N
- SMILES： N1C(C)=NC2C=CC(CC#N)=CC1=2
Computed Properties
- Exact Mass: 171.07977
- Monoisotopic Mass: 171.08
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 230
- 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: 52.5A^2
- XLogP3: 1.5
Experimental Properties
- PSA: 52.47
1H-Benzimidazole-6-acetonitrile,2-methyl- Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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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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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
-
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
-
Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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