Cas no 70833-63-5 ((2,4,6-trichlorophenyl)acetonitrile)
70833-63-5 structure
Product Name:(2,4,6-trichlorophenyl)acetonitrile
CAS No:70833-63-5
MF:C8H4Cl3N
MW:220.483058929443
CID:1746687
PubChem ID:116900
Update Time:2025-04-21
(2,4,6-trichlorophenyl)acetonitrile Chemical and Physical Properties
Names and Identifiers
-
- (2,4,6-trichlorophenyl)acetonitrile
- 2-(2,4,6-trichlorophenyl)acetonitrile
- (2,4,6-trichloro-phenyl)-acetonitrile
- Trichlorophenylacetonitrile
- DTXCID4046818
- AT35183
- Benzeneacetonitrile, ar,ar,ar-trichloro-
- DTXSID2072172
- 70833-63-5
- 72017-35-7
- SCHEMBL1589717
-
- Inchi： 1S/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
- InChI Key： KQWHNBIYSHFRLC-UHFFFAOYSA-N
- SMILES： ClC1C=C(C=C(C=1CC#N)Cl)Cl
Computed Properties
- Exact Mass: 218.94112
- Monoisotopic Mass: 218.940932g/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: 3.5
- Topological Polar Surface Area: 23.8?2
Experimental Properties
- PSA: 23.79
(2,4,6-trichlorophenyl)acetonitrile Related Literature
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
-
Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
-
S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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