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1072-48-6 | 5(4H)-Isoxazolone
CAS No: 1072-48-6 Catalog No: AG0082ER MDL No:
Product Description
Catalog Number:
AG0082ER
Chemical Name:
5(4H)-Isoxazolone
CAS Number:
1072-48-6
Molecular Formula:
C3H3NO2
Molecular Weight:
85.0614
IUPAC Name:
4H-1,2-oxazol-5-one
InChI:
InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h2H,1H2
InChI Key:
QBWUTXXJFOIVME-UHFFFAOYSA-N
SMILES:
C1C=NOC1=O
Properties
Complexity:
97
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
85.016g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
85.062g/mol
Monoisotopic Mass:
85.016g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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