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Home > Nitro Compounds > 111004-03-6
111004-03-6 | 1,2-Propanediol, 1-(4-nitrophenyl)-, (1R,2S)-
CAS No: 111004-03-6 Catalog No: AG007TWA MDL No:
Product Description
Catalog Number:
AG007TWA
Chemical Name:
1,2-Propanediol, 1-(4-nitrophenyl)-, (1R,2S)-
CAS Number:
111004-03-6
Molecular Formula:
C9H11NO4
Molecular Weight:
197.1879
IUPAC Name:
1-(4-nitrophenyl)propane-1,2-diol
InChI:
InChI=1S/C9H11NO4/c1-6(11)9(12)7-2-4-8(5-3-7)10(13)14/h2-6,9,11-12H,1H3
InChI Key:
ZADHFIUJSFDZOQ-UHFFFAOYSA-N
SMILES:
O[C@H](c1ccc(cc1)[N+](=O)[O-])[C@@H](O)C
Properties
Complexity:
196
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:
2
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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