Cas no 40180-46-9 (Benzonitrile, 2-methyl-5-(1-methylethyl)- (9CI))
40180-46-9 structure
Product Name:Benzonitrile, 2-methyl-5-(1-methylethyl)- (9CI)
CAS No:40180-46-9
MF:C11H13N
MW:159.227622747421
CID:925434
PubChem ID:20814212
Update Time:2025-04-19
Benzonitrile, 2-methyl-5-(1-methylethyl)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 2-methyl-5-(1-methylethyl)- (9CI)
- SCHEMBL5177002
- 40180-46-9
- DB-285700
- BENZONITRILE, 2-METHYL-5-(1-METHYLETHYL)-
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- Inchi： 1S/C11H13N/c1-8(2)10-5-4-9(3)11(6-10)7-12/h4-6,8H,1-3H3
- InChI Key： AXUQXIAZJAVGEU-UHFFFAOYSA-N
- SMILES： N#CC1=C(C)C=CC(=C1)C(C)C
Computed Properties
- Exact Mass: 159.104799419g/mol
- Monoisotopic Mass: 159.104799419g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 186
- 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: 3.1
- Topological Polar Surface Area: 23.8?2
Benzonitrile, 2-methyl-5-(1-methylethyl)- (9CI) Related Literature
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Fuming Xiao,Mengzhu Wang,Yunxiang Lei,Wenbo Dai,Yunbing Zhou,Miaochang Liu,Wenxia Gao,Xiaobo Huang,Huayue Wu J. Mater. Chem. C, 2020,8, 17410-17416
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Camelia Henríquez,Edwin Palacio,Víctor Cerdà Anal. Methods, 2014,6, 8494-8504
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Mei-Yu Xu,Ya-Ting Wang,Qing-Ling Ni,Zi-Hao Zhang,Guang-Ming Liang,Liu-Cheng Gui Dalton Trans., 2016,45, 4993-4997
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5. Agricultural
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