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Home > Nitro Compounds > 117538-85-9
117538-85-9 | Phenol, 4-[2-nitro-1-(nitromethyl)ethyl]-
CAS No: 117538-85-9 Catalog No: AG000HGF MDL No:
Product Description
Catalog Number:
AG000HGF
Chemical Name:
Phenol, 4-[2-nitro-1-(nitromethyl)ethyl]-
CAS Number:
117538-85-9
Molecular Formula:
C9H10N2O5
Molecular Weight:
226.1861
IUPAC Name:
4-(1,3-dinitropropan-2-yl)phenol
InChI:
InChI=1S/C9H10N2O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8,12H,5-6H2
InChI Key:
NSPJBMPRABAKOZ-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)C(C[N+](=O)[O-])C[N+](=O)[O-]
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.059g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.188g/mol
Monoisotopic Mass:
226.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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