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73528-49-1 | Benzonitrile, 4-(4,5-dihydro-3-isoxazolyl)-
CAS No: 73528-49-1 Catalog No: AG008QQW MDL No:
Product Description
Catalog Number:
AG008QQW
Chemical Name:
Benzonitrile, 4-(4,5-dihydro-3-isoxazolyl)-
CAS Number:
73528-49-1
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
IUPAC Name:
4-(4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
InChI:
InChI=1S/C10H8N2O/c11-7-8-1-3-9(4-2-8)10-5-6-13-12-10/h1-4H,5-6H2
InChI Key:
UFSFEFMNPJLTEU-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C1=NOCC1
Properties
Complexity:
255
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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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