Cas no 54796-52-0 (2-Thiophenecarboxylic acid, 5-bromo-4-methyl-, 2-hydroxyphenyl ester)
54796-52-0 structure
Product Name:2-Thiophenecarboxylic acid, 5-bromo-4-methyl-, 2-hydroxyphenyl ester
CAS No:54796-52-0
MF:C12H9BrO3S
MW:313.167061567307
CID:353651
PubChem ID:71364501
Update Time:2025-04-19
2-Thiophenecarboxylic acid, 5-bromo-4-methyl-, 2-hydroxyphenyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Thiophenecarboxylic acid, 5-bromo-4-methyl-, 2-hydroxyphenyl ester
- (2-hydroxyphenyl) 5-bromo-4-methylthiophene-2-carboxylate
- DTXSID60787966
- 54796-52-0
- 2-Hydroxyphenyl 5-bromo-4-methylthiophene-2-carboxylate
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- Inchi： 1S/C12H9BrO3S/c1-7-6-10(17-11(7)13)12(15)16-9-5-3-2-4-8(9)14/h2-6,14H,1H3
- InChI Key： LZHOFDPOXMXIMC-UHFFFAOYSA-N
- SMILES： BrC1=C(C)C=C(C(=O)OC2C=CC=CC=2O)S1
Computed Properties
- Exact Mass: 311.94557
- Monoisotopic Mass: 311.94558g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 287
- 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: 4.4
- Topological Polar Surface Area: 74.8?2
Experimental Properties
- PSA: 46.53
2-Thiophenecarboxylic acid, 5-bromo-4-methyl-, 2-hydroxyphenyl ester Related Literature
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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