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113589-26-7 | 2-Thiophenecarboxylic acid, 4-bromo-3-hydroxy-5-methyl-, methyl ester
CAS No: 113589-26-7 Catalog No: AG00092V MDL No:MFCD17012774
Product Description
Catalog Number:
AG00092V
Chemical Name:
2-Thiophenecarboxylic acid, 4-bromo-3-hydroxy-5-methyl-, methyl ester
CAS Number:
113589-26-7
Molecular Formula:
C7H7BrO3S
Molecular Weight:
251.0977
MDL Number:
MFCD17012774
IUPAC Name:
methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate
InChI:
InChI=1S/C7H7BrO3S/c1-3-4(8)5(9)6(12-3)7(10)11-2/h9H,1-2H3
InChI Key:
BHECESYNGLJWQG-UHFFFAOYSA-N
SMILES:
COC(=O)c1sc(c(c1O)Br)C
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.93g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.094g/mol
Monoisotopic Mass:
249.93g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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