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Home > Nitro Compounds > 478048-75-8
478048-75-8 | 3,3-dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one
CAS No: 478048-75-8 Catalog No: AG00IPQ5 MDL No:MFCD01315092
Product Description
Catalog Number:
AG00IPQ5
Chemical Name:
3,3-dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one
CAS Number:
478048-75-8
Molecular Formula:
C13H17NO4
Molecular Weight:
251.2784
MDL Number:
MFCD01315092
IUPAC Name:
3,3-dimethyl-1-(4-methyl-2-nitrophenoxy)butan-2-one
InChI:
InChI=1S/C13H17NO4/c1-9-5-6-11(10(7-9)14(16)17)18-8-12(15)13(2,3)4/h5-7H,8H2,1-4H3
InChI Key:
RALKDJBQTNPUTF-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)[N+](=O)[O-])OCC(=O)C(C)(C)C
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.282g/mol
Monoisotopic Mass:
251.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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