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Home > Nitro Compounds > 13287-50-8
13287-50-8 | Thiocyanic acid, (2,4-dinitrophenyl)methyl ester
CAS No: 13287-50-8 Catalog No: AG0011BL MDL No:
Product Description
Catalog Number:
AG0011BL
Chemical Name:
Thiocyanic acid, (2,4-dinitrophenyl)methyl ester
CAS Number:
13287-50-8
Molecular Formula:
C8H5N3O4S
Molecular Weight:
239.2080
IUPAC Name:
(2,4-dinitrophenyl)methyl thiocyanate
InChI:
InChI=1S/C8H5N3O4S/c9-5-16-4-6-1-2-7(10(12)13)3-8(6)11(14)15/h1-3H,4H2
InChI Key:
DALHWMJWWPDQRV-UHFFFAOYSA-N
SMILES:
N#CSCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
239.205g/mol
Monoisotopic Mass:
239g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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