4-Hydroxy-2,5,6-trichloroisophthalonitrile, 4-methylvalerate

Base Information

• Chemical Name: 4-Hydroxy-2,5,6-trichloroisophthalonitrile, 4-methylvalerate
• CAS No.: 73688-95-6
• Molecular Formula: C14H11Cl3N2O2
• Molecular Weight: 345.6083
• DSSTox Substance ID: DTXSID20223976
• Nikkaji Number: J149.279I
• Wikidata: Q83102485
• ChEMBL ID: CHEMBL3248158
• Mol file: 73688-95-6.mol

Synonyms:73688-95-6;4-Hydroxy-2,5,6-trichloroisophthalonitrile, 4-methylvalerate;1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isohexanoate;4-Hydroxy-2,5,6-trichloro-1,3-benzenedicarbonitrile, 4-methylvalerate;4-Methylpentanoic acid 3,5,6-trichloro-2,4-dicyanophenyl ester;CHEMBL3248158;DTXSID20223976;LS-29699;Pentanoic acid, 4-methyl-, 2,3,5-trichloro-4,6-dicyanophenyl ester

Chemical Property of 4-Hydroxy-2,5,6-trichloroisophthalonitrile, 4-methylvalerate

Chemical Property:

• Vapor Pressure: 2.35E-08mmHg at 25°C
• Boiling Point: 451.8°Cat760mmHg
• Flash Point: 227.1°C
• PSA: 73.88000
• Density: 1.41g/cm³
• LogP: 4.73176
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 343.988611
• Heavy Atom Count: 21
• Complexity: 479

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

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