2-Nitro-5-thiocyanatobenzoic acid

Base Information

• Chemical Name: 2-Nitro-5-thiocyanatobenzoic acid
• CAS No.: 30211-77-9
• Molecular Formula: C8H4 N2 O4 S
• Molecular Weight: 224.197
• Hs Code.: 29309090
• European Community (EC) Number: 250-093-9
• UNII: O5VCA1GS5O
• DSSTox Substance ID: DTXSID6067543
• Nikkaji Number: J208.806A
• Wikidata: Q27285372
• Mol file: 30211-77-9.mol

Synonyms:2-nitro-5-thiocyanobenzoic acid;NTCB

Chemical Property of 2-Nitro-5-thiocyanatobenzoic acid

Chemical Property:

• Vapor Pressure: 7.53E-09mmHg at 25°C
• Melting Point: 156-157 °C(lit.)
• Refractive Index: 1.5690 (estimate)
• Boiling Point: 449°Cat760mmHg
• PKA: 1.75±0.25(Predicted)
• Flash Point: 225.4°C
• PSA: 132.21000
• Density: 1.63g/cm³
• LogP: 2.38938
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 223.98917779
• Heavy Atom Count: 15
• Complexity: 318

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Nitro-5-thiocyanatobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Nitro-5-thiocyanatobenzoic acid

There total 2 articles about 2-Nitro-5-thiocyanatobenzoic acid 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:

hydrogen cyanide (74-90-8) + 5,5'-dithiobis-(2-nitrobenzoic acid) (69-78-3) → 2-nitro-5-thiocyanatobenzoic acid (30211-77-9) + 3-carboxy-4-nitrobenzenethiolate (18430-02-9,39509-22-3)

Guidance literature:

With potassium hydroxide; potassium chloride; In water; at 25 ℃; Rate constant; second-order rate constant in other solvents (aq. 2-propanol, DMSO); various carbanions and disubstituted diaryl disulfides investigated;

DOI:10.1021/ja00543a028

Reference yield:

→ 2-nitro-5-thiocyanatobenzoic acid (30211-77-9)

Guidance literature:

Disulfid I, NaCN;

DOI:10.1021/ja00726a043

Reference yield:

2-nitro-5-thiocyanatobenzoic acid (30211-77-9) → 5-thio-2-nitrobenzoic acid (15139-21-6)

Guidance literature:

With water; phenylboronic acid; at 23 ℃; Reagent/catalyst; Catalytic behavior;

upstream raw materials:

hydrogen cyanide

5,5'-dithiobis-(2-nitrobenzoic acid)

Downstream raw materials:

5-thio-2-nitrobenzoic acid

Refernces

• 1、 Gilbert, H. F.. "Effect of Solvation on the Nucleophilic Reaction of Stable Carbanions with Diaryl Disulfides". . p. 7059 - 7065. Retrieved 2007/10/02.