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99758-66-4 | Benzaldehyde, 5-(1,1-dimethylethyl)-2-methoxy-3-nitro-
CAS No: 99758-66-4 Catalog No: AG006AJC MDL No:
Product Description
Catalog Number:
AG006AJC
Chemical Name:
Benzaldehyde, 5-(1,1-dimethylethyl)-2-methoxy-3-nitro-
CAS Number:
99758-66-4
Molecular Formula:
C12H15NO4
Molecular Weight:
237.2518
IUPAC Name:
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
InChI:
InChI=1S/C12H15NO4/c1-12(2,3)9-5-8(7-14)11(17-4)10(6-9)13(15)16/h5-7H,1-4H3
InChI Key:
XROXKSDWXYXAPR-UHFFFAOYSA-N
SMILES:
COc1c(C=O)cc(cc1[N+](=O)[O-])C(C)(C)C
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.1g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.255g/mol
Monoisotopic Mass:
237.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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