2-Nitro-4-thiocyanatoaniline - CAS 54029-45-7

Catalog:	BB028467
Product Name:	2-Nitro-4-thiocyanatoaniline
CAS:	54029-45-7
Synonyms:	(4-amino-3-nitrophenyl) thiocyanate

Technical Data

Patents

Computed Properties

IUPAC Name:	(4-amino-3-nitrophenyl) thiocyanate
Description:	2-Nitro-4-thiocyanatoaniline (CAS# 54029-45-7) is a useful research chemical.
Molecular Weight:	195.20
Molecular Formula:	C7H5N3O2S
Canonical SMILES:	C1=CC(=C(C=C1SC#N)[N+](=O)[O-])N
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
Boiling Point:	378.9 °C at 760 mmHg
Density:	1.5 g/cm³
Appearance:	Yellow solid
MDL:	MFCD00463878
LogP:	2.85458

Publication Number	Title	Priority Date
CN-113185436-A	Preparation method of 4-thiophenyl-o-phenylenediamine	20210701
CN-214415608-U	Methanol recovery device for albendazole production	20200907
CN-111349032-A	Preparation method of fenbendazole intermediate 2-nitro-4-thiophenyl aniline	20200423
CN-111349032-B	Preparation method of fenbendazole intermediate 2-nitro-4-thiophenyl aniline	20200423
CN-110498752-B	Preparation method of 4-propylthio-2-nitroaniline	20190927

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Complexity:	244
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.01024758
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.01024758
Rotatable Bond Count:	1
Topological Polar Surface Area:	121
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8