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Home > Nitro Compounds > 98130-83-7
98130-83-7 | thiocyanic acid, 3-nitro-4-pyridinyl ester
CAS No: 98130-83-7 Catalog No: AG00H5SG MDL No:
Product Description
Catalog Number:
AG00H5SG
Chemical Name:
thiocyanic acid, 3-nitro-4-pyridinyl ester
CAS Number:
98130-83-7
Molecular Formula:
C6H3N3O2S
Molecular Weight:
181.1719
IUPAC Name:
(3-nitropyridin-4-yl) thiocyanate
InChI:
InChI=1S/C6H3N3O2S/c7-4-12-6-1-2-8-3-5(6)9(10)11/h1-3H
InChI Key:
CEJLFJXHCYGBNS-UHFFFAOYSA-N
SMILES:
N#CSc1ccncc1[N+](=O)[O-]
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.995g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.169g/mol
Monoisotopic Mass:
180.995g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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