Calconcarboxylic acid

Base Information

• Chemical Name: Calconcarboxylic acid
• CAS No.: 3737-95-9
• Deprecated CAS: 1163130-35-5
• Molecular Formula: C21H14N2O7S
• Molecular Weight: 438.41
• Hs Code.: 29270000
• European Community (EC) Number: 223-117-0
• NSC Number: 97307
• UNII: QY572ZC8VG
• DSSTox Substance ID: DTXSID5063156
• Nikkaji Number: J8.239B
• Wikipedia: Calconcarboxylic_acid
• Wikidata: Q570828
• ChEMBL ID: CHEMBL331220
• Mol file: 3737-95-9.mol

Synonyms:1-(2-hydroxy-4-sulfo-1-naphthylazo)-2-hydroxy-3-naphthoic acid;calconcarboxylic acid;calconcarboxylic acid, sodium salt

Chemical Property of Calconcarboxylic acid

Chemical Property:

• Appearance/Colour: dark violet powder
• Melting Point: 300 °C(lit.)
• PKA: -0.50±0.40(Predicted)
• PSA: 165.23000
• Density: 1.6 g/cm³
• LogP: 5.84530
• Water Solubility.: slightly soluble
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 438.05217196
• Heavy Atom Count: 31
• Complexity: 798

Purity/Quality:

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

2-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo)-3-naphthoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O)C(=O)O
• Uses: Calconcarboxylic acid is used as an indicator for calcium titrations with ethylenediaminetetraacetic acid (EDTA) in the presence of magnesium.