Cas no 51116-23-5 (1,3-Benzodioxole-5-acetonitrile,a-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-)
![1,3-Benzodioxole-5-acetonitrile,a-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]- structure](https://ossimg.kuujia.com/scimg/51500/51116-23-5x500.png)
51116-23-5 structure
Product Name:1,3-Benzodioxole-5-acetonitrile,a-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-
CAS No:51116-23-5
MF:C19H17NO5
MW:339.341985464096
CID:381301
PubChem ID:293619
Update Time:2025-04-19
1,3-Benzodioxole-5-acetonitrile,a-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzodioxole-5-acetonitrile,a-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-
- 2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile
- 2-benzo[1,3]dioxol-5-yl-4-(3,4-dimethoxy-phenyl)-4-oxo-butyronitrile
- AC1L6KKU
- AC1Q4QNL
- AG-K-01269
- AR-1C5987
- CTK4J3679
- NSC160460
- CHEMBL2140463
- SCHEMBL11751130
- NSC-160460
- 51116-23-5
- SMR001821425
- DTXSID40303709
- MLS003106526
-
- Inchi： 1S/C19H17NO5/c1-22-16-5-4-13(9-18(16)23-2)15(21)7-14(10-20)12-3-6-17-19(8-12)25-11-24-17/h3-6,8-9,14H,7,11H2,1-2H3
- InChI Key： OPEGUAZSDPKRJX-UHFFFAOYSA-N
- SMILES： O1COC2=CC=C(C=C12)C(C#N)CC(C1C=CC(=C(C=1)OC)OC)=O
Computed Properties
- Exact Mass: 339.11071
- Monoisotopic Mass: 339.111
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 25
- Rotatable Bond Count: 6
- Complexity: 515
- 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: 2.7
- Topological Polar Surface Area: 77.8?2
Experimental Properties
- Density: 1.266
- Boiling Point: 547°C at 760 mmHg
- Flash Point: 235.7°C
- Refractive Index: 1.582
- PSA: 77.78
- LogP: 3.31268
1,3-Benzodioxole-5-acetonitrile,a-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]- Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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