Cas no 114371-80-1 (2H-1-Benzopyran-2-one, 6,7,8-trihydroxy-)
114371-80-1 structure
Product Name:2H-1-Benzopyran-2-one, 6,7,8-trihydroxy-
CAS No:114371-80-1
MF:C9H6O5
MW:194.140943050385
CID:1204545
PubChem ID:11819936
Update Time:2025-04-20
2H-1-Benzopyran-2-one, 6,7,8-trihydroxy- Chemical and Physical Properties
Names and Identifiers
-
- 2H-1-Benzopyran-2-one, 6,7,8-trihydroxy-
- 6,7,8-trihydroxychromen-2-one
- DTXSID70473747
- NSDVPAHANCHBFV-UHFFFAOYSA-N
- AKOS000277571
- 6,7,8-Trihydroxy-2H-1-benzopyran-2-one
- SCHEMBL4658019
- 6,7,8-trihydroxycoumarin
- 114371-80-1
- CHEMBL4171780
- CHEBI:178006
-
- Inchi： 1S/C9H6O5/c10-5-3-4-1-2-6(11)14-9(4)8(13)7(5)12/h1-3,10,12-13H
- InChI Key： NSDVPAHANCHBFV-UHFFFAOYSA-N
- SMILES： O1C(C=CC2C=C(C(=C(C1=2)O)O)O)=O
Computed Properties
- Exact Mass: 194.02152329g/mol
- Monoisotopic Mass: 194.02152329g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 274
- 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: 0.8
- Topological Polar Surface Area: 87?2
2H-1-Benzopyran-2-one, 6,7,8-trihydroxy- Related Literature
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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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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