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91719-58-3 | 4-(4-ACETOXY-3-IODOBENZAL)-2-METHYL-5-OXAZOLONE
CAS No: 91719-58-3 Catalog No: AG006E4B MDL No:
Product Description
Catalog Number:
AG006E4B
Chemical Name:
4-(4-ACETOXY-3-IODOBENZAL)-2-METHYL-5-OXAZOLONE
CAS Number:
91719-58-3
Molecular Formula:
C13H10INO4
Molecular Weight:
371.1273
IUPAC Name:
[2-iodo-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
InChI:
InChI=1S/C13H10INO4/c1-7-15-11(13(17)18-7)6-9-3-4-12(10(14)5-9)19-8(2)16/h3-6H,1-2H3
InChI Key:
NMQDZWVIFZXAMG-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1ccc(cc1I)C=C1N=C(OC1=O)C
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
370.965g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
371.13g/mol
Monoisotopic Mass:
370.965g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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