Cas no 189506-56-7 (Benzeneacetic acid, a,3,4,5-tetrahydroxy-)
189506-56-7 structure
Product Name:Benzeneacetic acid, a,3,4,5-tetrahydroxy-
CAS No:189506-56-7
MF:C8H8O6
MW:200.145523071289
CID:115658
Update Time:2024-02-29
Benzeneacetic acid, a,3,4,5-tetrahydroxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid, a,3,4,5-tetrahydroxy-
- Benzeneacetic acid, alpha,3,4,5-tetrahydroxy- (9CI)
- 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid
- Benzeneacetic acid, α,3,4,5-tetrahydroxy-
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- Inchi： 1S/C8H8O6/c9-4-1-3(6(11)8(13)14)2-5(10)7(4)12/h1-2,6,9-12H,(H,13,14)
- InChI Key： GKNXKVFCNOWHDA-UHFFFAOYSA-N
- SMILES： C1(C(O)C(O)=O)=CC(O)=C(O)C(O)=C1
Computed Properties
- Exact Mass: 200.03204
- Monoisotopic Mass: 200.032
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 206
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 118A^2
Experimental Properties
- Density: 1.812±0.06 g/cm3(Predicted)
- Boiling Point: 586.2±45.0 °C(Predicted)
- PSA: 118.22
- pka: 3.36±0.10(Predicted)
Benzeneacetic acid, a,3,4,5-tetrahydroxy- Related Literature
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
189506-56-7 (Benzeneacetic acid, a,3,4,5-tetrahydroxy-) Related Products
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