Cas no 198623-57-3 (Benzeneacetonitrile, 3,5-diethoxy- (9CI))
198623-57-3 structure
Product Name:Benzeneacetonitrile, 3,5-diethoxy- (9CI)
CAS No:198623-57-3
MF:C12H15NO2
MW:205.253003358841
CID:1022802
PubChem ID:45094030
Update Time:2025-04-20
Benzeneacetonitrile, 3,5-diethoxy- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetonitrile, 3,5-diethoxy- (9CI)
- 2-(3,5-diethoxyphenyl)acetonitrile
- 198623-57-3
- DTXSID80667236
- (3,5-Diethoxyphenyl)acetonitrile
-
- Inchi： 1S/C12H15NO2/c1-3-14-11-7-10(5-6-13)8-12(9-11)15-4-2/h7-9H,3-5H2,1-2H3
- InChI Key： WUHRWZXXDBFSOD-UHFFFAOYSA-N
- SMILES： O(CC)C1C=C(C=C(CC#N)C=1)OCC
Computed Properties
- Exact Mass: 205.11035
- Monoisotopic Mass: 205.110278721g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 207
- 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
- XLogP3: 2.3
- Topological Polar Surface Area: 42.2?2
Experimental Properties
- PSA: 42.25
Benzeneacetonitrile, 3,5-diethoxy- (9CI) Related Literature
-
Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
-
Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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