Cas no 82613-51-2 (2-(4-METHYL-3-NITROPHENYL)ACETONITRILE)
82613-51-2 structure
Product Name:2-(4-METHYL-3-NITROPHENYL)ACETONITRILE
CAS No:82613-51-2
MF:C9H8N2O2
MW:176.172021865845
CID:1807078
PubChem ID:55277463
Update Time:2025-04-21
2-(4-METHYL-3-NITROPHENYL)ACETONITRILE Chemical and Physical Properties
Names and Identifiers
-
- 2-(4-METHYL-3-NITROPHENYL)ACETONITRILE
- AB53053
- AKOS006329182
- 82613-51-2
- SCHEMBL25786900
- p-Methyl-m-nitro-benzylcyanid
-
- Inchi： 1S/C9H8N2O2/c1-7-2-3-8(4-5-10)6-9(7)11(12)13/h2-3,6H,4H2,1H3
- InChI Key： KNWVEVVMAVLJIW-UHFFFAOYSA-N
- SMILES： [O-][N+](C1C=C(CC#N)C=CC=1C)=O
Computed Properties
- Exact Mass: 176.058577502g/mol
- Monoisotopic Mass: 176.058577502g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 238
- 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: 1.8
- Topological Polar Surface Area: 69.6?2
2-(4-METHYL-3-NITROPHENYL)ACETONITRILE Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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