Cas no 78049-33-9 (Benzene, 2-isothiocyanato-1-methoxy-3-methyl-)
78049-33-9 structure
Product Name:Benzene, 2-isothiocyanato-1-methoxy-3-methyl-
CAS No:78049-33-9
MF:C9H9NOS
MW:179.238860845566
CID:535085
PubChem ID:19776874
Update Time:2025-04-19
Benzene, 2-isothiocyanato-1-methoxy-3-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 2-isothiocyanato-1-methoxy-3-methyl-
- 2-isothiocyanato-1-methoxy-3-methylbenzene
- SCHEMBL9358244
- DTXSID80599806
- SY329095
- 2-Methoxy-6-methylphenyl Isothiocyanate
- 78049-33-9
-
- Inchi： 1S/C9H9NOS/c1-7-4-3-5-8(11-2)9(7)10-6-12/h3-5H,1-2H3
- InChI Key： SGLUUBLHYCIIKL-UHFFFAOYSA-N
- SMILES： S=C=NC1C(=CC=CC=1C)OC
Computed Properties
- Exact Mass: 179.04057
- Monoisotopic Mass: 179.04048508g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 189
- 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: 3.7
- Topological Polar Surface Area: 53.7?2
Experimental Properties
- PSA: 21.59
Benzene, 2-isothiocyanato-1-methoxy-3-methyl- Related Literature
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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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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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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