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Home > Nitro Compounds > 1591-33-9
1591-33-9 | Benzonitrile, 2-nitro-6-(phenylmethoxy)-
CAS No: 1591-33-9 Catalog No: AG001QHE MDL No:
Product Description
Catalog Number:
AG001QHE
Chemical Name:
Benzonitrile, 2-nitro-6-(phenylmethoxy)-
CAS Number:
1591-33-9
Molecular Formula:
C14H10N2O3
Molecular Weight:
254.2408
IUPAC Name:
2-nitro-6-phenylmethoxybenzonitrile
InChI:
InChI=1S/C14H10N2O3/c15-9-12-13(16(17)18)7-4-8-14(12)19-10-11-5-2-1-3-6-11/h1-8H,10H2
InChI Key:
WAKYNMMDKOTQDY-UHFFFAOYSA-N
SMILES:
N#Cc1c(cccc1[N+](=O)[O-])OCc1ccccc1
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.069g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.245g/mol
Monoisotopic Mass:
254.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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