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Home > Nitro Compounds > 89586-19-6
89586-19-6 | Benzoic acid, 2-methoxy-6-(2-methylpropyl)-3-nitro-, methyl ester
CAS No: 89586-19-6 Catalog No: AG003XTD MDL No:
Product Description
Catalog Number:
AG003XTD
Chemical Name:
Benzoic acid, 2-methoxy-6-(2-methylpropyl)-3-nitro-, methyl ester
CAS Number:
89586-19-6
Molecular Formula:
C13H17NO5
Molecular Weight:
267.2778
IUPAC Name:
methyl 2-methoxy-6-(2-methylpropyl)-3-nitrobenzoate
InChI:
InChI=1S/C13H17NO5/c1-8(2)7-9-5-6-10(14(16)17)12(18-3)11(9)13(15)19-4/h5-6,8H,7H2,1-4H3
InChI Key:
QJTYBVREEUKXMU-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(ccc(c1OC)[N+](=O)[O-])CC(C)C
Properties
Complexity:
326
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
267.281g/mol
Monoisotopic Mass:
267.111g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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