Cas no 176386-54-2 (Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile,7-(1-methylethyl)-)
![Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile,7-(1-methylethyl)- structure](https://ossimg.kuujia.com/scimg/176500/176386-54-2x500.png)
176386-54-2 structure
Product Name:Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile,7-(1-methylethyl)-
CAS No:176386-54-2
MF:C12H13N
MW:171.238322973251
CID:112367
Update Time:2024-01-24
Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile,7-(1-methylethyl)- Chemical and Physical Properties
Names and Identifiers
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- Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile,7-(1-methylethyl)-
- Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, 7-(1-methylethyl)- (9CI)
- Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, 7-(1-methylethyl)-
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- Inchi： 1S/C12H13N/c1-9(2)12(8-13)7-10-5-3-4-6-11(10)12/h3-6,9H,7H2,1-2H3
- InChI Key： WWHHUGXCCBAJNE-UHFFFAOYSA-N
- SMILES： C12C(C(C(C)C)(C#N)C1)=CC=CC=2
Computed Properties
- Exact Mass: 171.10489
- Monoisotopic Mass: 171.105
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 247
- 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
- Topological Polar Surface Area: 23.8A^2
Experimental Properties
- Density: 1.04±0.1 g/cm3(Predicted)
- Boiling Point: 288.9±29.0 °C(Predicted)
- PSA: 23.79
Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile,7-(1-methylethyl)- Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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