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Home > Nitro Compounds > 79309-29-8
79309-29-8 | Benzene, 1-[(methoxyethynyl)thio]-2,4-dinitro-
CAS No: 79309-29-8 Catalog No: AG005L2R MDL No:
Product Description
Catalog Number:
AG005L2R
Chemical Name:
Benzene, 1-[(methoxyethynyl)thio]-2,4-dinitro-
CAS Number:
79309-29-8
Molecular Formula:
C9H6N2O5S
Molecular Weight:
254.2193
IUPAC Name:
1-(2-methoxyethynylsulfanyl)-2,4-dinitrobenzene
InChI:
InChI=1S/C9H6N2O5S/c1-16-4-5-17-9-3-2-7(10(12)13)6-8(9)11(14)15/h2-3,6H,1H3
InChI Key:
FHTORSHVUFSTTL-UHFFFAOYSA-N
SMILES:
COC#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.216g/mol
Monoisotopic Mass:
254g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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