Cas no 54022-58-1 (1,3-Benzodioxole-5-butanenitrile,a-(3,4-dimethoxyphenyl)-g-oxo-)
54022-58-1 structure
Product Name:1,3-Benzodioxole-5-butanenitrile,a-(3,4-dimethoxyphenyl)-g-oxo-
CAS No:54022-58-1
MF:C19H17NO5
MW:339.341985464096
CID:378331
PubChem ID:291726
Update Time:2025-04-19
1,3-Benzodioxole-5-butanenitrile,a-(3,4-dimethoxyphenyl)-g-oxo- Chemical and Physical Properties
Names and Identifiers
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- 1,3-Benzodioxole-5-butanenitrile,a-(3,4-dimethoxyphenyl)-g-oxo-
- 4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-oxobutanenitrile
- 2-(3,4-dimethoxyphenyl)-4-(3,4-methylenedioxyphenyl)-4-oxobutyronitrile
- 4-Benzo[1,3]dioxol-5-yl-2-(3,4-dimethoxy-phenyl)-4-oxo-butyronitril
- 4-benzo[1,3]dioxol-5-yl-2-(3,4-dimethoxy-phenyl)-4-oxo-butyronitrile
- AC1L6GHY
- AC1Q4QMU
- AG-K-01273
- AR-1F5529
- CTK4J9340
- NSC157110
- DTXSID70303176
- CHEMBL2132469
- 54022-58-1
- SMR001821355
- MLS003106452
- NSC-157110
-
- Inchi： 1S/C19H17NO5/c1-22-16-5-3-12(8-18(16)23-2)14(10-20)7-15(21)13-4-6-17-19(9-13)25-11-24-17/h3-6,8-9,14H,7,11H2,1-2H3
- InChI Key： DATWEMXHHHBSKR-UHFFFAOYSA-N
- SMILES： O1COC2=CC=C(C=C12)C(CC(C#N)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: 562.2°C at 760 mmHg
- Flash Point: 241.6°C
- Refractive Index: 1.582
- PSA: 77.78
- LogP: 3.31268
1,3-Benzodioxole-5-butanenitrile,a-(3,4-dimethoxyphenyl)-g-oxo- Related Literature
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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