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Home > Nitro Compounds > 123330-91-6
123330-91-6 | Benzoic acid, 3-methoxy-4-nitro-, 1,1-dimethylethyl ester
CAS No: 123330-91-6 Catalog No: AG000KCZ MDL No:
Product Description
Catalog Number:
AG000KCZ
Chemical Name:
Benzoic acid, 3-methoxy-4-nitro-, 1,1-dimethylethyl ester
CAS Number:
123330-91-6
Molecular Formula:
C12H15NO5
Molecular Weight:
253.2512
IUPAC Name:
tert-butyl 3-methoxy-4-nitrobenzoate
InChI:
InChI=1S/C12H15NO5/c1-12(2,3)18-11(14)8-5-6-9(13(15)16)10(7-8)17-4/h5-7H,1-4H3
InChI Key:
LFDOPLFGPFOCKH-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1[N+](=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.095g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.254g/mol
Monoisotopic Mass:
253.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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