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129681-59-0 | 5-Isoxazoleacetonitrile, 3-phenyl-
CAS No: 129681-59-0 Catalog No: AG000TKY MDL No:
Product Description
Catalog Number:
AG000TKY
Chemical Name:
5-Isoxazoleacetonitrile, 3-phenyl-
CAS Number:
129681-59-0
Molecular Formula:
C11H8N2O
Molecular Weight:
184.1940
IUPAC Name:
2-(3-phenyl-1,2-oxazol-5-yl)acetonitrile
InChI:
InChI=1S/C11H8N2O/c12-7-6-10-8-11(13-14-10)9-4-2-1-3-5-9/h1-5,8H,6H2
InChI Key:
UPJIQZTTYXDTIF-UHFFFAOYSA-N
SMILES:
N#CCc1onc(c1)c1ccccc1
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.064g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
184.198g/mol
Monoisotopic Mass:
184.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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