Cas no 91134-18-8 (Benzeneacetonitrile, a-hydroxy-3,4,5-trimethoxy-)
91134-18-8 structure
Product Name:Benzeneacetonitrile, a-hydroxy-3,4,5-trimethoxy-
CAS No:91134-18-8
MF:C11H13NO4
MW:223.225223302841
CID:805743
PubChem ID:3021771
Update Time:2025-04-19
Benzeneacetonitrile, a-hydroxy-3,4,5-trimethoxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetonitrile, a-hydroxy-3,4,5-trimethoxy-
- (3,4,5-trimethoxyphenyl)glycolonitrile
- 2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetonitrile
- Hydroxy(3,4,5-trimethoxyphenyl)acetonitrile
- NS00124241
- DTXSID70919933
- 91134-18-8
- EINECS 293-815-8
-
- Inchi： 1S/C11H13NO4/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-5,8,13H,1-3H3
- InChI Key： OXSJBPBUDGORCM-UHFFFAOYSA-N
- SMILES： O(C)C1C(=CC(C(C#N)O)=CC=1OC)OC
Computed Properties
- Exact Mass: 223.08445790g/mol
- Monoisotopic Mass: 223.08445790g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 248
- 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: 0.6
- Topological Polar Surface Area: 71.7?2
Benzeneacetonitrile, a-hydroxy-3,4,5-trimethoxy- Related Literature
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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