Cas no 496841-05-5 (1-Naphthalenecarbonitrile, 4-isocyanato-)
496841-05-5 structure
Product Name:1-Naphthalenecarbonitrile, 4-isocyanato-
CAS No:496841-05-5
MF:C12H6N2O
MW:194.1888422966
CID:1535885
PubChem ID:22252971
Update Time:2025-04-21
1-Naphthalenecarbonitrile, 4-isocyanato- Chemical and Physical Properties
Names and Identifiers
-
- 1-Naphthalenecarbonitrile, 4-isocyanato-
- 4-isocyanatonaphthalene-1-carbonitrile
- SCHEMBL1971208
- DTXSID50623920
- 496841-05-5
-
- Inchi： 1S/C12H6N2O/c13-7-9-5-6-12(14-8-15)11-4-2-1-3-10(9)11/h1-6H
- InChI Key： OVUAKGQELLNLTL-UHFFFAOYSA-N
- SMILES： O=C=NC1C=CC(C#N)=C2C=CC=CC2=1
Computed Properties
- Exact Mass: 194.04808
- Monoisotopic Mass: 194.048012819g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 324
- 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: 3.7
- Topological Polar Surface Area: 53.2?2
Experimental Properties
- PSA: 53.22
1-Naphthalenecarbonitrile, 4-isocyanato- Related Literature
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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