Cas no 646995-51-9 (Cyclopropanecarbonitrile, 2,2-dimethyl-3-phenyl-, (1R,3R)-)
646995-51-9 structure
Product Name:Cyclopropanecarbonitrile, 2,2-dimethyl-3-phenyl-, (1R,3R)-
CAS No:646995-51-9
MF:C12H13N
MW:171.238322973251
CID:419118
PubChem ID:54493020
Update Time:2025-04-19
Cyclopropanecarbonitrile, 2,2-dimethyl-3-phenyl-, (1R,3R)- Chemical and Physical Properties
Names and Identifiers
-
- Cyclopropanecarbonitrile, 2,2-dimethyl-3-phenyl-, (1R,3R)-
- (1R,3R)-2,2-dimethyl-3-phenylcyclopropane-1-carbonitrile
- 646995-51-9
- DTXSID40711729
- SCHEMBL10908772
-
- Inchi： 1S/C12H13N/c1-12(2)10(8-13)11(12)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3/t10-,11-/m1/s1
- InChI Key： XXCQEIYQDPRHOZ-GHMZBOCLSA-N
- SMILES： N#C[C@@H]1[C@@H](C2C=CC=CC=2)C1(C)C
Computed Properties
- Exact Mass: 171.10489
- Monoisotopic Mass: 171.104799419g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 239
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 23.8?2
Experimental Properties
- PSA: 23.79
Cyclopropanecarbonitrile, 2,2-dimethyl-3-phenyl-, (1R,3R)- Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
646995-51-9 (Cyclopropanecarbonitrile, 2,2-dimethyl-3-phenyl-, (1R,3R)-) Related Products
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