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Home > Nitro Compounds > 156629-52-6
156629-52-6 | Benzoic acid, 4-(1-methylethoxy)-3-nitro-
CAS No: 156629-52-6 Catalog No: AG001OVF MDL No:
Product Description
Catalog Number:
AG001OVF
Chemical Name:
Benzoic acid, 4-(1-methylethoxy)-3-nitro-
CAS Number:
156629-52-6
Molecular Formula:
C10H11NO5
Molecular Weight:
225.1980
IUPAC Name:
3-nitro-4-propan-2-yloxybenzoic acid
InChI:
InChI=1S/C10H11NO5/c1-6(2)16-9-4-3-7(10(12)13)5-8(9)11(14)15/h3-6H,1-2H3,(H,12,13)
InChI Key:
YRJMQBFZZKIYDN-UHFFFAOYSA-N
SMILES:
CC(Oc1ccc(cc1[N+](=O)[O-])C(=O)O)C
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.2g/mol
Monoisotopic Mass:
225.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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