Cas no 139934-62-6 (1,3-Benzodioxole-5-carboxylic acid, 4,6,7-trihydroxy-, methyl ester)
139934-62-6 structure
Product Name:1,3-Benzodioxole-5-carboxylic acid, 4,6,7-trihydroxy-, methyl ester
CAS No:139934-62-6
MF:C9H8O7
MW:228.155623435974
CID:1282113
PubChem ID:71343113
Update Time:2025-04-20
1,3-Benzodioxole-5-carboxylic acid, 4,6,7-trihydroxy-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzodioxole-5-carboxylic acid, 4,6,7-trihydroxy-, methyl ester
- methyl 4,6,7-trihydroxy-1,3-benzodioxole-5-carboxylate
- 139934-62-6
- Methyl 4,6,7-trihydroxy-2H-1,3-benzodioxole-5-carboxylate
- DTXSID80769764
-
- Inchi： 1S/C9H8O7/c1-14-9(13)3-4(10)6(12)8-7(5(3)11)15-2-16-8/h10-12H,2H2,1H3
- InChI Key： RJYIKDUVSPCWEE-UHFFFAOYSA-N
- SMILES： O1COC2C(=C(C(C(=O)OC)=C(C1=2)O)O)O
Computed Properties
- Exact Mass: 228.02694
- Monoisotopic Mass: 228.02700259g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 281
- 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: 1.1
- Topological Polar Surface Area: 105?2
Experimental Properties
- PSA: 105.45
1,3-Benzodioxole-5-carboxylic acid, 4,6,7-trihydroxy-, methyl ester Related Literature
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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