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54029-45-7 | 2-Nitro-4-thiocyanato Aniline
CAS No: 54029-45-7 Catalog No: AG0033ET MDL No:MFCD00463878
Product Description
Catalog Number:
AG0033ET
Chemical Name:
2-Nitro-4-thiocyanato Aniline
CAS Number:
54029-45-7
Molecular Formula:
C7H5N3O2S
Molecular Weight:
195.1985
MDL Number:
MFCD00463878
IUPAC Name:
(4-amino-3-nitrophenyl) thiocyanate
InChI:
InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
InChI Key:
QUWHIBBGKKRYFW-UHFFFAOYSA-N
SMILES:
N#CSc1ccc(c(c1)[N+](=O)[O-])N
EC Number:
258-931-5
UNII:
P5R584ZAAL
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.01g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
195.196g/mol
Monoisotopic Mass:
195.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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