Cas no 945-53-9 (2,3-dihydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one)
945-53-9 structure
Product Name:2,3-dihydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one
2,3-dihydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one Chemical and Physical Properties
Names and Identifiers
-
- 2,3-dihydroxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
- JKKGBPVRHOSPHG-UHFFFAOYSA-N
- 2,3-dihydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one
- DTXSID50298910
- MLS002919905
- NSC-126880
- KUC114394N
- NSC126880
- SMR001797504
- SCHEMBL9620738
- 945-53-9
- KSC-353-104A-2
- CHEMBL1886327
-
- Inchi： 1S/C11H12O3/c12-9-4-2-1-3-7-5-10(13)11(14)6-8(7)9/h5-6,13-14H,1-4H2
- InChI Key： JKKGBPVRHOSPHG-UHFFFAOYSA-N
- SMILES： O=C1C2C=C(C(=CC=2CCCC1)O)O
Computed Properties
- Exact Mass: 192.079
- Monoisotopic Mass: 192.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 227
- 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: 1.9
- Topological Polar Surface Area: 57.5?2
Experimental Properties
- Density: 1.304
- Boiling Point: 438.2°C at 760 mmHg
- Flash Point: 233°C
- Refractive Index: 1.616
- PSA: 57.53000
- LogP: 2.00690
2,3-dihydroxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one Related Literature
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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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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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