Cas no 100192-10-7 (Benzeneacetonitrile,5-acetyl-2-ethoxy-)
100192-10-7 structure
Product Name:Benzeneacetonitrile,5-acetyl-2-ethoxy-
CAS No:100192-10-7
MF:C12H13NO2
MW:203.237123250961
CID:124001
PubChem ID:71434375
Update Time:2025-04-18
Benzeneacetonitrile,5-acetyl-2-ethoxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetonitrile,5-acetyl-2-ethoxy-
- Acetonitrile,(5-acetyl-2-ethoxyphenyl)- (6CI)
- (5-Acetyl-2-ethoxyphenyl)acetonitrile
- 100192-10-7
- Acetonitrile, (5-acetyl-2-ethoxyphenyl)- (6CI)
-
- Inchi： 1S/C12H13NO2/c1-3-15-12-5-4-10(9(2)14)8-11(12)6-7-13/h4-5,8H,3,6H2,1-2H3
- InChI Key： PQLVVZLKLRHGGX-UHFFFAOYSA-N
- SMILES： O(CC)C1C=CC(C(C)=O)=CC=1CC#N
Computed Properties
- Exact Mass: 203.09469
- Monoisotopic Mass: 203.095
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 266
- 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
- Topological Polar Surface Area: 50.1A^2
- XLogP3: 1.6
Experimental Properties
- PSA: 50.09
Benzeneacetonitrile,5-acetyl-2-ethoxy- Related Literature
-
J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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