Cas no 29511-09-9 (Benzeneacetic acid,3,4,5-trihydroxy-)
29511-09-9 structure
Product Name:Benzeneacetic acid,3,4,5-trihydroxy-
Benzeneacetic acid,3,4,5-trihydroxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid,3,4,5-trihydroxy-
- 2-(3,4,5-trihydroxyphenyl)acetic acid
- DTXSID60183707
- SCHEMBL2127347
- Acetic acid, 2-(3,4,5-trihydroxyphenyl)-
- 2-(3,4,5-trihydroxyphenyl)aceticAcid
- 3,4,5-trihydroxyphenylacetic acid
- CHEMBL151429
- 29511-09-9
-
- Inchi： 1S/C8H8O5/c9-5-1-4(3-7(11)12)2-6(10)8(5)13/h1-2,9-10,13H,3H2,(H,11,12)
- InChI Key： DOUMISZLKFGEAX-UHFFFAOYSA-N
- SMILES： OC1C(=C(C=C(C=1)CC(=O)O)O)O
Computed Properties
- Exact Mass: 184.03714
- Monoisotopic Mass: 184.037
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 181
- 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: 0.3
- Topological Polar Surface Area: 98?2
Experimental Properties
- Density: 1.641
- Boiling Point: 504.8°C at 760 mmHg
- Flash Point: 273.2°C
- Refractive Index: 1.692
- PSA: 97.99
Benzeneacetic acid,3,4,5-trihydroxy- Related Literature
-
Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
-
Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
-
A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
29511-09-9 (Benzeneacetic acid,3,4,5-trihydroxy-) Related Products
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