5-Cyanoisophthalic acid

Base Information

• Chemical Name: 5-Cyanoisophthalic acid
• CAS No.: 23341-13-1
• Molecular Formula: C9H5 N O4
• Molecular Weight: 191.143
• Hs Code.: 2926909090
• European Community (EC) Number: 245-594-4
• DSSTox Substance ID: DTXSID5066879
• Nikkaji Number: J228.934B
• Wikidata: Q81993455
• Mol file: 23341-13-1.mol

Synonyms:5-Cyanoisophthalic acid;23341-13-1;5-Cyano-1,3-benzenedicarboxylic acid;1,3-Benzenedicarboxylic acid, 5-cyano-;5-cyanobenzene-1,3-dicarboxylic acid;EINECS 245-594-4;SCHEMBL2511327;DTXSID5066879;YAA34113;AS-63879;5-Cyano-1,3-benzenedicarboxylic acid, >=95%

Chemical Property of 5-Cyanoisophthalic acid

Chemical Property:

• Vapor Pressure: 4.69E-09mmHg at 25°C
• Melting Point: 248-252℃
• Boiling Point: 454.6°C at 760 mmHg
• PKA: 2.97±0.10(Predicted)
• Flash Point: 228.7°C
• PSA: 98.39000
• Density: 1.57g/cm³
• LogP: 0.95468
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 191.02185764
• Heavy Atom Count: 14
• Complexity: 281

Purity/Quality:

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

5-Cyano-1,3-benzenedicarboxylic acid ≥95% ^*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=C(C=C(C=C1C(=O)O)C(=O)O)C#N
• Uses: Metal organic frameworks (MOFs) may be formed by the hydrothermal reaction of 5-Cyano-1,3-benzenedicarboxylic acid ligand with metallic salts of cadmium, zinc and cobalt in the presence of sodium azide.

Technology Process of 5-Cyanoisophthalic acid

There total 3 articles about 5-Cyanoisophthalic 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: 85.0%

potassium cyanide + 5-aminoisophthalic acid (99-31-0) + copper(l) cyanide → 5-cyano-1,3-benzenedicarboxylic acid (23341-13-1)

Guidance literature:

5-aminoisophthalic acid; With hydrogenchloride; sodium nitrite; In water; at 0 ℃;

potassium cyanide; copper(l) cyanide; With sodium carbonate; In water;

DOI:10.1039/c3ra42433b

Reference yield:

Na2 CO3.H2 O + 5-aminoisophthalic acid (99-31-0) → 5-cyano-1,3-benzenedicarboxylic acid (23341-13-1)

Guidance literature:

With NaCN; sodium nitrite; CuCN; In water;

Reference yield:

→ 5-cyano-1,3-benzenedicarboxylic acid (23341-13-1)

Guidance literature:

3,5-Dicarboxy-benzoldiazoniumchlorid + NaCN/CuCN;

upstream raw materials:

5-aminoisophthalic acid

Downstream raw materials:

5-[(benzyloxycarbonyl)aminomethyl]isophthalic acid

5-[(benzyloxycarbonylamino)methyl]isophthalaldehyde

1,1'-{[(5-benzyloxycarbonylamino)methyl]-1,3-phenylene}bis(methanol)

dimethyl (2S,2'S)-2,2'-bis(tert-butyloxycarbonylamino)-3,3'-[(5-aminomethyl)-1,3-phenylene]bis(propanoate)

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