2-Nitro-4-thiocyanatoaniline

Base Information

• Chemical Name: 2-Nitro-4-thiocyanatoaniline
• CAS No.: 54029-45-7
• Molecular Formula: C7H5N3O2S
• Molecular Weight: 195.202
• Hs Code.: 2930909090
• European Community (EC) Number: 258-931-5
• UNII: P5R584ZAAL
• DSSTox Substance ID: DTXSID9037038
• Nikkaji Number: J279.565E
• Wikidata: Q27286253
• ChEMBL ID: CHEMBL3183259
• Mol file: 54029-45-7.mol

Synonyms:2-Nitro-4-thiocyanatoaniline;54029-45-7;4-Amino-3-nitrophenyl thiocyanate;2-Nitro-4-thiocyanato Aniline;(4-amino-3-nitrophenyl) thiocyanate;2-Nitro-4-thiocyanoaniline;4-thiocyano-2-nitroaniline;2-nitro-4-thiocyanato-aniline;Thiocyanic acid, 4-amino-3-nitrophenyl ester;UNII-P5R584ZAAL;P5R584ZAAL;4-thiocyanato-2-nitroaniline;DTXSID9037038;EINECS 258-931-5;1-amino-2-nitro-4-thiocyanatobenzene;2-Nitro-4-thiocyanatobenzenamine;[(4-amino-3-nitrophenyl)sulfanyl]formonitrile;2-Nitro-p-Thiocyanoaniline;4-thiocyanato-2-nitro-aniline;SCHEMBL1417306;CHEMBL3183259;DTXCID7017038;Tox21_202844;2-Nitro-4-thiocyanatoaniline, 95%;4-Amino-3-nitrophenyl thiocyanate #;MFCD00463878;STK366083;AKOS005442451;CS-T-37324;CS-W015724;DS-9215;ANILINE, 2-NITRO-4-THIOCYANATO;NCGC00260390-01;AC-24176;CAS-54029-45-7;FT-0673012;(4-Amino-3-nitro-phenyl) thiocyanate, 95%;Thiocyanic acid, 4-amino-3-nitrophenyl?ester;D70925;Q27286253

Chemical Property of 2-Nitro-4-thiocyanatoaniline

Chemical Property:

• Vapor Pressure: 6.07E-06mmHg at 25°C
• Melting Point: 113 ºC
• Refractive Index: 1.679
• Boiling Point: 378.9 ºC at 760 mmHg
• PKA: -2.09±0.10(Predicted)
• Flash Point: 183 ºC
• PSA: 120.93000
• Density: 1.5 g/cm³
• LogP: 2.85458
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 195.01024758
• Heavy Atom Count: 13
• Complexity: 244

Purity/Quality:

99% ^*data from raw suppliers

2-Nitro-4-thiocyanatoAniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1SC#N)[N+](=O)[O-])N
• Uses: Albendazole Impurity 5

Technology Process of 2-Nitro-4-thiocyanatoaniline

There total 13 articles about 2-Nitro-4-thiocyanatoaniline which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.32%

thiocyanatochloride (5961-98-8) + 2-nitro-aniline (88-74-4) → 2-nitro-4-thiocyanoaniline (54029-45-7)

Guidance literature:

In methanol; at -5 ℃; for 2h;

Reference yield: 94.15%

ammonium thiocyanate (1147550-11-5) + 2-nitro-aniline (88-74-4) → 2-nitro-4-thiocyanoaniline (54029-45-7)

Guidance literature:

With chlorine; In methanol; at 18 ℃; for 4h; Temperature;

Reference yield: 77.0%

→ 2-nitro-4-thiocyanoaniline (54029-45-7)

Guidance literature:

upstream raw materials:

N-(4-thiocyanatophenyl)acetamide

acetic acid-(2-nitro-4-thiocyanato-anilide)

potassium thioacyanate

2-nitro-aniline

Downstream raw materials:

bis(4-amino-3-nitrophenyl) disulfide

4-amino-3-nitrobenzenethiol

1-amino-4-methylthio-2-nitrobenzene

1-amino-2-nitro-4-n-propylthiobenzene

Refernces

• 1、 -. "Preparation method of fenbendazole intermediate 2-nitro-4-phenylthioaniline". Paragraph 0020; 0030-0031; 0034-0035; 0038-0039; 0042-0043. . Retrieved 2020/07/14.
• 2、 Xu, Qiao,Liu, Wei,Li, Li,Zhou, Feng,Zhou, Jian,Tian, Yang. "Ratiometric SERS imaging and selective biosensing of nitric oxide in live cells based on trisoctahedral gold nanostructures". supporting information. p. 1880 - 1883. Retrieved 2017/02/10.