Benzoic acid, 5-((3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(4-(diethylamino)phenyl)methyl)-2-hydroxy-3-methyl-

Base Information

• Chemical Name: Benzoic acid, 5-((3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(4-(diethylamino)phenyl)methyl)-2-hydroxy-3-methyl-
• CAS No.: 7452-51-9
• Molecular Formula: C27H27NO6
• Molecular Weight: 461.51
• European Community (EC) Number: 231-222-8
• UNII: GCS94YML57
• DSSTox Substance ID: DTXSID5064708
• Mol file: 7452-51-9.mol

Synonyms:EINECS 231-222-8;MORDANT VIOLET 1;7452-51-9;Benzoic acid, 5-((3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(4-(diethylamino)phenyl)methyl)-2-hydroxy-3-methyl-;Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-(diethylamino)phenyl]methyl]-2-hydroxy-3-methyl-;C.I. Mordant Violet 1;DTXSID5064708;5-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(4-(diethylamino)phenyl)methyl)-3-methylsalicylic acid;5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-(diethylamino)phenyl]methyl]-3-methylsalicylic acid

Chemical Property of Benzoic acid, 5-((3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(4-(diethylamino)phenyl)methyl)-2-hydroxy-3-methyl-

Chemical Property:

• Vapor Pressure: 2.66E-20mmHg at 25°C
• Refractive Index: 1.656
• Boiling Point: 695.4 °C at 760 mmHg
• Flash Point: 374.4 °C
• PSA: 115.14000
• Density: 1.317 g/cm³
• LogP: 4.58690
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 461.18383758
• Heavy Atom Count: 34
• Complexity: 904

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=CC(=C(C(=C3)C)O)C(=O)O
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)/C(=C/2\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC(=C(C(=C3)C)O)C(=O)O