AG0033ET

54029-45-7 | 2-Nitro-4-thiocyanato Aniline

AG0033ET

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CAS Number	54029-45-7
Catalog Number	AG0033ET(AGN-PC-0JLEHN)
Chemical Name	2-Nitro-4-thiocyanato Aniline
EC Number	258-931-5
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
MDL Number	MFCD00463878
Molecular Formula	C7H5N3O2S
Molecular Weight	195.1985
SMILES	[N+](=O)([O-])C1=C(N)C=CC(=C1)SC#N
UNII	P5R584ZAAL
Synonyms	2-Nitro-4-thiocyanatoaniline, 54029-45-7, 4-Amino-3-nitrophenyl thiocyanate, 2-Nitro-4-thiocyanato Aniline, UNII-P5R584ZAAL, 2-Nitro-4-thiocyanoaniline, 4-thiocyano-2-nitroaniline, 2-nitro-4-thiocyanato-aniline, P5R584ZAAL, Thiocyanic acid, 4-amino-3-nitrophenyl ester, QUWHIBBGKKRYFW-UHFFFAOYSA-N, (4-amino-3-nitrophenyl) thiocyanate, AK167070, [(4-amino-3-nitrophenyl)sulfanyl]formonitrile, 4-amino-3-nitrophenylthiocyanat, EINECS 258-931-5, ACMC-1ALBQ, AC1Q4SOJ, 2-Nitro-p-Thiocyanoaniline, AC1L2XA9, DSSTox_CID_17038, DSSTox_RID_79298, DSSTox_GSID_37038, 4-thiocyanato-2-nitroaniline, 4-thiocyanato-2-nitro-aniline, 4-Thiocyanato-2-nitroaniline., AC1Q50S4, SCHEMBL1417306, CHEMBL3183259, DTXSID9037038, 2-Nitro-4-thiocyanatobenzenamine, CTK1H3439, KS-00000LCS, EBD23913, ZINC4014529, Tox21_202844, 2-Nitro-4-thiocyanatoaniline, 95%, 4-Amino-3-nitrophenyl thiocyanate #, BBL001114, CN-041, MFCD00463878, STK366083, 1-amino-2-nitro-4-thiocyanatobenzene, AKOS005442451, AS04628, DS-9215, FCH1122275, MCULE-7523003329, TRA0070753, VZ34787, (4-amino-3-nitrophenyl)thiocarbonitrile, NCGC00260390-01, AC-24176, R352, CAS-54029-45-7, TC-170384, TL8003544, FT-0673012, ST50411923, T7964, (4-Amino-3-nitro-phenyl) thiocyanate, 95%, 029N457, I01-9151, Not Available, C7H5N3O2S, C7-H5-N3-O2-S, AR-1G0673, CID104677, ZINC04014529, CS-T-37324, 553-74-2,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P280-P305+P351+P338-P310
UN Code

Certificate of Analysis

Lot Number