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Home > Nitro Compounds > 6097-22-9
6097-22-9 | Thiocyanic acid, 2-(3-nitrophenyl)-2-oxoethyl ester
CAS No: 6097-22-9 Catalog No: AG00IAS0 MDL No:MFCD02063052
Product Description
Catalog Number:
AG00IAS0
Chemical Name:
Thiocyanic acid, 2-(3-nitrophenyl)-2-oxoethyl ester
CAS Number:
6097-22-9
Molecular Formula:
C9H6N2O3S
Molecular Weight:
222.2205
MDL Number:
MFCD02063052
IUPAC Name:
[2-(3-nitrophenyl)-2-oxoethyl] thiocyanate
InChI:
InChI=1S/C9H6N2O3S/c10-6-15-5-9(12)7-2-1-3-8(4-7)11(13)14/h1-4H,5H2
InChI Key:
ABKJWLHODKUEJA-UHFFFAOYSA-N
SMILES:
N#CSCC(=O)c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.01g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.218g/mol
Monoisotopic Mass:
222.01g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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