Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methyl-, sodium salt (1:3)

Base Information

• Chemical Name: Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methyl-, sodium salt (1:3)
• CAS No.: 1667-99-8
• Molecular Formula: C23H13Cl2Na3O9S
• Molecular Weight: 605.292
• Hs Code.: 29189900
• Mol file: 1667-99-8.mol

Synonyms:Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methyl-, sodium salt (1:3)

Chemical Property of Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methyl-, sodium salt (1:3)

Chemical Property:

• Appearance/Colour: dark brown powder
• PKA: pK1:2.45;pK2:4.86;pK3:11.47 (25°C)
• PSA: 183.14000
• LogP: 2.36300
• Water Solubility.: Soluble in water
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 560.9789779
• Heavy Atom Count: 36
• Complexity: 1120

Purity/Quality:

99.5% ^*data from raw suppliers

Chrome Azurol S ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• 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: CC1=CC(=CC(=C1O)C(=O)O)C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC(=C3Cl)S(=O)(=O)O)Cl.[Na]
• Isomeric SMILES: CC1=CC(=CC(=C1O)C(=O)O)/C(=C/2\C=C(C(=O)C(=C2)C(=O)O)C)/C3=C(C=CC(=C3Cl)S(=O)(=O)O)Cl.[Na]
• Uses: Chromeazurol S (cas# 1667-99-8) is a compound useful in organic synthesis.Dyes and metabolites.