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Home > Nitro Compounds > 99758-68-6
99758-68-6 | Ethanone, 1-[3-(1,1-dimethylethyl)-4-methoxy-5-nitrophenyl]-
CAS No: 99758-68-6 Catalog No: AG003WHB MDL No:
Product Description
Catalog Number:
AG003WHB
Chemical Name:
Ethanone, 1-[3-(1,1-dimethylethyl)-4-methoxy-5-nitrophenyl]-
CAS Number:
99758-68-6
Molecular Formula:
C13H17NO4
Molecular Weight:
251.2784
IUPAC Name:
1-(3-tert-butyl-4-methoxy-5-nitrophenyl)ethanone
InChI:
InChI=1S/C13H17NO4/c1-8(15)9-6-10(13(2,3)4)12(18-5)11(7-9)14(16)17/h6-7H,1-5H3
InChI Key:
JIEGMBCJCUXPFA-UHFFFAOYSA-N
SMILES:
COc1c(cc(cc1C(C)(C)C)C(=O)C)[N+](=O)[O-]
Properties
Complexity:
329
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:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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