Cas no 21316-51-8 (2-(2,3,4,5,6-pentachlorophenyl)acetonitrile)
21316-51-8 structure
Product Name:2-(2,3,4,5,6-pentachlorophenyl)acetonitrile
CAS No:21316-51-8
MF:C8H2Cl5N
MW:289.373177051544
CID:1400256
PubChem ID:257531
Update Time:2025-04-20
2-(2,3,4,5,6-pentachlorophenyl)acetonitrile Chemical and Physical Properties
Names and Identifiers
-
- 2-(2,3,4,5,6-pentachlorophenyl)acetonitrile
- 21316-51-8
- DTXSID10943833
- NCIOpen2_004902
- NSC85632
- (pentachlorophenyl)acetonitrile
- NSC-85632
-
- Inchi： 1S/C8H2Cl5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
- InChI Key： NETAEENURPVOMI-UHFFFAOYSA-N
- SMILES： ClC1C(=C(C(=C(C=1CC#N)Cl)Cl)Cl)Cl
Computed Properties
- Exact Mass: 286.86326
- Monoisotopic Mass: 286.862988g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 233
- 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: 4.7
- Topological Polar Surface Area: 23.8?2
Experimental Properties
- PSA: 23.79
- LogP: 5.01968
2-(2,3,4,5,6-pentachlorophenyl)acetonitrile Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
-
Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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