Cas no 6948-31-8 (Benzonitrile,2-hydroxy-3-methoxy-5-methyl-)
6948-31-8 structure
Product Name:Benzonitrile,2-hydroxy-3-methoxy-5-methyl-
Benzonitrile,2-hydroxy-3-methoxy-5-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile,2-hydroxy-3-methoxy-5-methyl-
- 2-hydroxy-3-methoxy-5-methylbenzonitrile
- 2-hydroxy-3-methoxy-5-methyl-benzonitrile
- AC1L6E74
- AC1Q4RAY
- AG-K-98531
- AR-1E2359
- CTK5D0104
- KB-230796
- NSC55758
- 6948-31-8
- DTXSID60288403
- NSC-55758
-
- Inchi： 1S/C9H9NO2/c1-6-3-7(5-10)9(11)8(4-6)12-2/h3-4,11H,1-2H3
- InChI Key： TXYWKRZGZRSQLC-UHFFFAOYSA-N
- SMILES： O(C)C1=C(C(C#N)=CC(C)=C1)O
Computed Properties
- Exact Mass: 163.06337
- Monoisotopic Mass: 163.063328530g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 196
- 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: 2.2
- Topological Polar Surface Area: 53.2?2
Experimental Properties
- PSA: 53.25
Benzonitrile,2-hydroxy-3-methoxy-5-methyl- Related Literature
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
-
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
6948-31-8 (Benzonitrile,2-hydroxy-3-methoxy-5-methyl-) Related Products
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