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1190311-91-1 | 4-Benzothiazolecarboxylic acid, 6-chloro-2,3-dihydro-2-oxo-, methyl ester
CAS No: 1190311-91-1 Catalog No: AG000HHZ MDL No:
Product Description
Catalog Number:
AG000HHZ
Chemical Name:
4-Benzothiazolecarboxylic acid, 6-chloro-2,3-dihydro-2-oxo-, methyl ester
CAS Number:
1190311-91-1
Molecular Formula:
C9H6ClNO3S
Molecular Weight:
243.6668
IUPAC Name:
methyl 6-chloro-2-oxo-3H-1,3-benzothiazole-4-carboxylate
InChI:
InChI=1S/C9H6ClNO3S/c1-14-8(12)5-2-4(10)3-6-7(5)11-9(13)15-6/h2-3H,1H3,(H,11,13)
InChI Key:
JYECDMYUXMXUEH-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Cl)cc2c1[nH]c(=O)s2
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.976g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.661g/mol
Monoisotopic Mass:
242.976g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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