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Home > Nitro Compounds > 3687-22-7
3687-22-7 | 2,4-DINITRO-6-(1-METHYLHEPTYL)PHENOL
CAS No: 3687-22-7 Catalog No: AG00368M MDL No:
Product Description
Catalog Number:
AG00368M
Chemical Name:
2,4-DINITRO-6-(1-METHYLHEPTYL)PHENOL
CAS Number:
3687-22-7
Molecular Formula:
C14H20N2O5
Molecular Weight:
296.3190
IUPAC Name:
2,4-dinitro-6-octan-2-ylphenol
InChI:
InChI=1S/C14H20N2O5/c1-3-4-5-6-7-10(2)12-8-11(15(18)19)9-13(14(12)17)16(20)21/h8-10,17H,3-7H2,1-2H3
InChI Key:
DVOCCVCLRHDYOB-UHFFFAOYSA-N
SMILES:
CCCCCCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C
EC Number:
481-830-4
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.137g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
296.323g/mol
Monoisotopic Mass:
296.137g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
Literature
| Title | Journal |
|---|---|
| A fast, inexpensive, and safe method for residue analysis of meptyldinocap in different fruits by liquid chromatography/tandem mass spectrometry. | Journal of AOAC International 20100101 |
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