Cas no 54431-53-7 (3-Azetidinecarbonitrile, 1-(1-phenylethyl)-)
54431-53-7 structure
Product Name:3-Azetidinecarbonitrile, 1-(1-phenylethyl)-
CAS No:54431-53-7
MF:C12H14N2
MW:186.252962589264
CID:1588950
Update Time:2024-09-12
3-Azetidinecarbonitrile, 1-(1-phenylethyl)- Chemical and Physical Properties
Names and Identifiers
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- 3-Azetidinecarbonitrile, 1-(1-phenylethyl)-
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- Inchi： 1S/C12H14N2/c1-10(12-5-3-2-4-6-12)14-8-11(7-13)9-14/h2-6,10-11H,8-9H2,1H3
- InChI Key： ILOLIRRNNAKAFI-UHFFFAOYSA-N
- SMILES： N1(C(C2=CC=CC=C2)C)CC(C#N)C1
Computed Properties
- Exact Mass: 186.11582
- Monoisotopic Mass: 186.116
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 228
- 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
Experimental Properties
- Density: 1.08±0.1 g/cm3(Predicted)
- Boiling Point: 298.1±33.0 °C(Predicted)
- PSA: 27.03
- pka: 6.87±0.10(Predicted)
3-Azetidinecarbonitrile, 1-(1-phenylethyl)- Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Jason Wan Lab Chip, 2020,20, 4528-4538
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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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