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147379-38-2 | Acetic acid, 2-[2-(acetylamino)-5-fluoro-4-isothiocyanatophenoxy]-, ethyl ester
CAS No: 147379-38-2 Catalog No: AG001EUQ MDL No:
Product Description
Catalog Number:
AG001EUQ
Chemical Name:
Acetic acid, 2-[2-(acetylamino)-5-fluoro-4-isothiocyanatophenoxy]-, ethyl ester
CAS Number:
147379-38-2
Molecular Formula:
C13H13FN2O4S
Molecular Weight:
312.3167
IUPAC Name:
ethyl 2-(2-acetamido-5-fluoro-4-isothiocyanatophenoxy)acetate
InChI:
InChI=1S/C13H13FN2O4S/c1-3-19-13(18)6-20-12-4-9(14)10(15-7-21)5-11(12)16-8(2)17/h4-5H,3,6H2,1-2H3,(H,16,17)
InChI Key:
LGPDZCUSKSYBKL-UHFFFAOYSA-N
SMILES:
CCOC(=O)COc1cc(F)c(cc1NC(=O)C)N=C=S
EC Number:
414-210-9
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.058g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.315g/mol
Monoisotopic Mass:
312.058g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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