Methyl 4-bromo-3-hydroxythiophene-2-carboxylate
PubChem CID
2777611
Structure
Molecular Formula
Synonyms
- methyl 4-bromo-3-hydroxythiophene-2-carboxylate
- 95201-93-7
- 2-Thiophenecarboxylic acid, 4-bromo-3-hydroxy-, methyl ester
- MFCD00052081
- DTXSID30380589
Molecular Weight
237.07 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-07-19
- Modify:2025-01-18
Chemical Structure Depiction
methyl 4-bromo-3-hydroxythiophene-2-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C6H5BrO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h2,8H,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
UFTXASQYKJFRKI-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
COC(=O)C1=C(C(=CS1)Br)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H5BrO3S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
95201-93-7
- methyl 4-bromo-3-hydroxythiophene-2-carboxylate
- 95201-93-7
- 2-Thiophenecarboxylic acid, 4-bromo-3-hydroxy-, methyl ester
- MFCD00052081
- DTXSID30380589
- Maybridge1_004012
- SCHEMBL1760863
- HMS552O08
- DTXCID10331615
- UFTXASQYKJFRKI-UHFFFAOYSA-N
- BCP06815
- VDA20193
- AKOS005067760
- CCG-240049
- BP-10143
- SY025712
- TS-03322
- DB-057565
- CS-0150885
- 4-Bromo-3-hydroxy-2-(methoxycarbonyl)thiophene
- methyl4-bromo-3-hydroxythiophene-2-carboxylate
- Methyl 4-bromo-3-hydroxy-2-thiophenecarboxylate
- Methyl-3-hydroxy-4-bromo-2-thiophenecarboxylate
- Methyl-4-bromo-3-hydroxy-2-thiophenecarboxylate
- (4-bromo-3-oxo-2-thienylidene)-methoxy-methanolate
- 2-Thiophenecarboxylicacid,4-bromo-3-hydroxy-,methyl ester
- 4-bromo-3-hydroxythiophene-2-carboxylic acid methyl ester
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
237.07 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
235.91428 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
235.91428 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
74.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
164
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=UFTXASQYKJFRKI-UHFFFAOYSA-N
- EPA DSSToxmethyl 4-bromo-3-hydroxythiophene-2-carboxylatehttps://comptox.epa.gov/dashboard/DTXSID30380589
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- Wikidata4-Bromo-3-hydroxythiophene-2-carboxylic acid methyl esterhttps://www.wikidata.org/wiki/Q72457051
- PubChem
- PATENTSCOPE (WIPO)SID 388663691https://pubchem.ncbi.nlm.nih.gov/substance/388663691
CONTENTS