Cas no 87259-19-6 (3-(4-chlorophenyl)butanenitrile)
87259-19-6 structure
Product Name:3-(4-chlorophenyl)butanenitrile
CAS No:87259-19-6
MF:C10H10ClN
MW:179.646101474762
CID:1868964
PubChem ID:3071100
Update Time:2025-04-21
3-(4-chlorophenyl)butanenitrile Chemical and Physical Properties
Names and Identifiers
-
- 3-(4-chlorophenyl)butanenitrile
- Hydrocinnamonitrile, p-chloro-beta-methyl-
- DB-193318
- DTXSID101007468
- SCHEMBL18376570
- BRN 2575839
- 87259-19-6
- p-Chloro-beta-methylhydrocinnamonitrile
-
- Inchi： 1S/C10H10ClN/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,8H,6H2,1H3
- InChI Key： VHMBYIQGEOYEDY-UHFFFAOYSA-N
- SMILES： ClC1C=CC(=CC=1)C(C)CC#N
Computed Properties
- Exact Mass: 179.0501770Da
- Monoisotopic Mass: 179.0501770Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 174
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.8
- Topological Polar Surface Area: 23.8?2
3-(4-chlorophenyl)butanenitrile Related Literature
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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