3-Nitrobenzaldehyde thiosemicarbazone

Base Information

• Chemical Name: 3-Nitrobenzaldehyde thiosemicarbazone
• CAS No.: 5706-76-3
• Molecular Formula: C8H8N4O2S
• Molecular Weight: 224.243
• NSC Number: 76228
• DSSTox Substance ID: DTXSID60425937
• ChEMBL ID: CHEMBL193474

Synonyms:3-Nitrobenzaldehyde thiosemicarbazone;CHEMBL193474;1321617-34-8;5706-76-3;SR-01000009041;(E)-2-(3-nitrobenzylidene)hydrazinecarbothioamide;NSC76228;SCHEMBL13611411;DTXSID60425937;LLRJOBJZEOGDLA-BJMVGYQFSA-N;CCG-1808;BDBM50356190;MFCD00517418;NSC-76228;STK730854;AKOS000304440;3-Nitrobenzaldehyde thiosemicarbazone #;NCGC00328539-01;[(E)-(3-nitrophenyl)methyleneamino]thiourea;AB00685168-01;AB01321485-02;(2E)-2-(3-nitrobenzylidene)hydrazinecarbothioamide;SR-01000009041-1;SR-01000009041-2;SR-01000009041-3;(E)-2-(3-nitrobenzylidene)hydrazine-1-carbothioamide;[(E)-[(3-NITROPHENYL)METHYLIDENE]AMINO]THIOUREA;F0777-0560;Hydrazinecarbothioamide, 2-[(3-nitrophenyl)methylene]-;Hydrazinecarbothioamide, 2-[(3-nitrophenyl)methylene]-, (2E)-

Chemical Property of 3-Nitrobenzaldehyde thiosemicarbazone

Chemical Property:

• Vapor Pressure: 1.56E-06mmHg at 25°C
• Boiling Point: 397.7°C at 760 mmHg
• Flash Point: 194.3°C
• Density: 1.46g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.03679668
• Heavy Atom Count: 15
• Complexity: 276

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C=NNC(=S)N
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])/C=N/NC(=S)N

Technology Process of 3-Nitrobenzaldehyde thiosemicarbazone

There total 4 articles about 3-Nitrobenzaldehyde thiosemicarbazone 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: 98.0%

3-nitro-benzaldehyde (99-61-6) + thiosemicarbazide (79-19-6) → 2-(3-nitrobenzylidene)hydrazinecarbothioamide (5706-76-3)

Guidance literature:

In ethanol; water; Reflux;

DOI:10.1248/cpb.59.568 DOI:10.1248/cpb.59.1413

Reference yield: 95.0%

thiosemicarbazide hydrochloride (4346-94-5) + 3-nitro-benzaldehyde (99-61-6) → 2-(3-nitrobenzylidene)hydrazinecarbothioamide (5706-76-3)

Guidance literature:

With hydrogenchloride; In ethanol; water;

DOI:10.1007/s00044-012-0208-6

Reference yield:

(E,E)-1,4-bis(3-nitrophenyl)-2,3-diaza-1,3-butadiene (41097-40-9) + thiosemicarbazide (79-19-6) → 2-(3-nitrobenzylidene)hydrazinecarbothioamide (5706-76-3)

Guidance literature:

upstream raw materials:

3-nitro-benzaldehyde

thiosemicarbazide

(E,E)-1,4-bis(3-nitrophenyl)-2,3-diaza-1,3-butadiene

thiosemicarbazide hydrochloride

Downstream raw materials:

5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine

3-amino-benzaldehyde-thiosemicarbazone

C₂₃H₁₇N₇O₂S

5-(3-nitro-phenyl)-[1,3,4]thiadiazol-2-ylamine; hydrochloride

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