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Home > Nitro Compounds > 15121-85-4
15121-85-4 | 1,3-Propanediol, 2-(2-nitrophenyl)-
CAS No: 15121-85-4 Catalog No: AG001N5Y MDL No:
Product Description
Catalog Number:
AG001N5Y
Chemical Name:
1,3-Propanediol, 2-(2-nitrophenyl)-
CAS Number:
15121-85-4
Molecular Formula:
C9H11NO4
Molecular Weight:
197.1879
IUPAC Name:
2-(2-nitrophenyl)propane-1,3-diol
InChI:
InChI=1S/C9H11NO4/c11-5-7(6-12)8-3-1-2-4-9(8)10(13)14/h1-4,7,11-12H,5-6H2
InChI Key:
KZJIJJUXIGOECZ-UHFFFAOYSA-N
SMILES:
OCC(c1ccccc1[N+](=O)[O-])CO
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.069g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
197.19g/mol
Monoisotopic Mass:
197.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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