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188686-98-8 | 4-Isoxazolecarboxylic acid, 3-bromo-5-methyl-, methyl ester
CAS No: 188686-98-8 Catalog No: AG002H4Z MDL No:
Product Description
Catalog Number:
AG002H4Z
Chemical Name:
4-Isoxazolecarboxylic acid, 3-bromo-5-methyl-, methyl ester
CAS Number:
188686-98-8
Molecular Formula:
C6H6BrNO3
Molecular Weight:
220.0207
IUPAC Name:
methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate
InChI:
InChI=1S/C6H6BrNO3/c1-3-4(6(9)10-2)5(7)8-11-3/h1-2H3
InChI Key:
WASAAXGZSAUBPI-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C)onc1Br
Properties
Complexity:
164
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.953g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.022g/mol
Monoisotopic Mass:
218.953g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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