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823219-92-7 | 3-Isoxazolecarboxylic acid, 5-[[(2-chlorophenyl)thio]methyl]-, ethyl ester
CAS No: 823219-92-7 Catalog No: AG0054IU MDL No:
Product Description
Catalog Number:
AG0054IU
Chemical Name:
3-Isoxazolecarboxylic acid, 5-[[(2-chlorophenyl)thio]methyl]-, ethyl ester
CAS Number:
823219-92-7
Molecular Formula:
C13H12ClNO3S
Molecular Weight:
297.7573
IUPAC Name:
ethyl 5-[(2-chlorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylate
InChI:
InChI=1S/C13H12ClNO3S/c1-2-17-13(16)11-7-9(18-15-11)8-19-12-6-4-3-5-10(12)14/h3-7H,2,8H2,1H3
InChI Key:
NMBNCGUTFSXPQW-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1noc(c1)CSc1ccccc1Cl
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.023g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.753g/mol
Monoisotopic Mass:
297.023g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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