Cas no 312307-14-5 (Propanedinitrile, (1-methyl-2-oxo-2-phenylethyl)-)
312307-14-5 structure
Product Name:Propanedinitrile, (1-methyl-2-oxo-2-phenylethyl)-
CAS No:312307-14-5
MF:C12H10N2O
MW:198.22060251236
CID:1445900
PubChem ID:11412949
Update Time:2025-04-20
Propanedinitrile, (1-methyl-2-oxo-2-phenylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Propanedinitrile, (1-methyl-2-oxo-2-phenylethyl)-
- 2-(1-oxo-1-phenylpropan-2-yl)propanedinitrile
- SCHEMBL194023
- 312307-14-5
- DTXSID00465059
-
- Inchi： 1S/C12H10N2O/c1-9(11(7-13)8-14)12(15)10-5-3-2-4-6-10/h2-6,9,11H,1H3
- InChI Key： MFDOMAUESJOOMR-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC=CC=1)C(C)C(C#N)C#N
Computed Properties
- Exact Mass: 198.0794
- Monoisotopic Mass: 198.079312947g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 308
- 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: 1.9
- Topological Polar Surface Area: 64.6?2
Experimental Properties
- PSA: 64.65
Propanedinitrile, (1-methyl-2-oxo-2-phenylethyl)- Related Literature
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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
-
Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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M. A. Piechowiak,A. Videcoq,R. Ferrando,D. Bochicchio,C. Pagnoux,F. Rossignol Phys. Chem. Chem. Phys., 2012,14, 1431-1439
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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