Cas no 561305-79-1 (2-benzoylhexanenitrile)
2-benzoylhexanenitrile structure
Product Name:2-benzoylhexanenitrile
CAS No:561305-79-1
MF:C13H15NO
MW:201.264303445816
CID:944947
PubChem ID:2761379
Update Time:2025-04-19
2-benzoylhexanenitrile Chemical and Physical Properties
Names and Identifiers
-
- 2-benzoylhexanenitrile
- 2-(phenylcarbonyl)hexanenitrile
- DTXSID50375735
- A830926
- 2-Benzoylpentylcarbonitril
- MFCD04003935
- DB-020553
- 561305-79-1
-
- Inchi： 1S/C13H15NO/c1-2-3-7-12(10-14)13(15)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
- InChI Key： KVQGIPKUSOSNAV-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC=CC=1)C(C#N)CCCC
Computed Properties
- Exact Mass: 201.11500
- Monoisotopic Mass: 201.115
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 245
- 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: 3.5
- Topological Polar Surface Area: 40.9?2
Experimental Properties
- Density: 1.02
- Boiling Point: 341°C at 760 mmHg
- Flash Point: 160.1°C
- Refractive Index: 1.513
- PSA: 40.86000
- LogP: 3.19928
2-benzoylhexanenitrile Related Literature
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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