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1011-38-7 | 5-Isoxazolecarbonitrile, 4,5-dihydro-3-phenyl-
CAS No: 1011-38-7 Catalog No: AG0003QV MDL No:
Product Description
Catalog Number:
AG0003QV
Chemical Name:
5-Isoxazolecarbonitrile, 4,5-dihydro-3-phenyl-
CAS Number:
1011-38-7
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
IUPAC Name:
3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
InChI:
InChI=1S/C10H8N2O/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-5,9H,6H2
InChI Key:
JJLQMPQQWPQNEH-UHFFFAOYSA-N
SMILES:
N#CC1ON=C(C1)c1ccccc1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.064g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.187g/mol
Monoisotopic Mass:
172.064g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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