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Home > Nitro Compounds > 183487-35-6
183487-35-6 | Benzoic acid, 4,4'-[1,3-propanediylbis(oxy)]bis[5-hydroxy-2-nitro- (9CI)
CAS No: 183487-35-6 Catalog No: AG0027LZ MDL No:
Product Description
Catalog Number:
AG0027LZ
Chemical Name:
Benzoic acid, 4,4'-[1,3-propanediylbis(oxy)]bis[5-hydroxy-2-nitro- (9CI)
CAS Number:
183487-35-6
Molecular Formula:
C17H14N2O12
Molecular Weight:
438.2993
IUPAC Name:
4-[3-(4-carboxy-2-hydroxy-5-nitrophenoxy)propoxy]-5-hydroxy-2-nitrobenzoic acid
InChI:
InChI=1S/C17H14N2O12/c20-12-4-8(16(22)23)10(18(26)27)6-14(12)30-2-1-3-31-15-7-11(19(28)29)9(17(24)25)5-13(15)21/h4-7,20-21H,1-3H2,(H,22,23)(H,24,25)
InChI Key:
NJGKOIBMULCRMY-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(O)c(cc1[N+](=O)[O-])OCCCOc1cc([N+](=O)[O-])c(cc1O)C(=O)O
Properties
Complexity:
621
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.055g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
438.301g/mol
Monoisotopic Mass:
438.055g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
225A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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