Cas no 4847-64-7 (3-Methylcyclohexa-3,5-diene-1,2-dione)
4847-64-7 structure
Product Name:3-Methylcyclohexa-3,5-diene-1,2-dione
CAS No:4847-64-7
MF:C7H6O2
MW:122.121342182159
CID:2696615
PubChem ID:12325754
Update Time:2025-04-21
3-Methylcyclohexa-3,5-diene-1,2-dione Chemical and Physical Properties
Names and Identifiers
-
- 3-methylcyclohexa-3,5-diene-1,2-dione
- SCHEMBL8733587
- DTXSID00489518
- AYRBZWUAQNKWFA-UHFFFAOYSA-N
- 4847-64-7
- 3-methyl-[1,2]benzoquinone
- 3-methylbenzo-1,2-quinone
- DTXCID20440328
- 3-Methylcyclohexa-3,5-diene-1,2-dione
-
- Inchi： 1S/C7H6O2/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3
- InChI Key： AYRBZWUAQNKWFA-UHFFFAOYSA-N
- SMILES： O=C1C(C=CC=C1C)=O
Computed Properties
- Exact Mass: 122.036779430g/mol
- Monoisotopic Mass: 122.036779430g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 0
- Complexity: 221
- 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: 0.7
- Topological Polar Surface Area: 34.1?2
3-Methylcyclohexa-3,5-diene-1,2-dione Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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