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Home > Nitro Compounds > 99758-58-4
99758-58-4 | Benzoyl chloride, 4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitro-
CAS No: 99758-58-4 Catalog No: AG003X15 MDL No:
Product Description
Catalog Number:
AG003X15
Chemical Name:
Benzoyl chloride, 4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitro-
CAS Number:
99758-58-4
Molecular Formula:
C13H15ClN2O5
Molecular Weight:
314.7216
IUPAC Name:
4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzoyl chloride
InChI:
InChI=1S/C13H15ClN2O5/c1-6-8(12(14)17)7(2)11(16(20)21)9(13(3,4)5)10(6)15(18)19/h1-5H3
InChI Key:
DENKTQZPEMPXPL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)c(C(=O)Cl)c(c(c1C(C)(C)C)[N+](=O)[O-])C
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.067g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.722g/mol
Monoisotopic Mass:
314.067g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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