sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzen-1-olate

• ChemBase ID: 102969
• Molecular Formular: C12H6Cl2NNaO2
• Molecular Mass: 290.07731
• Monoisotopic Mass: 288.96732808
• SMILES: [Na+].[O-]c1ccc(cc1)/N=C\1/C=C(Cl)C(=O)C(=C1)Cl
• Canonical SMILES: ClC1=C/C(=N/c2ccc(cc2)[O-])/C=C(C1=O)Cl.[Na+]
• InChI: InChI=1S/C12H7Cl2NO2.Na/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;/h1-6,16H;/q;+1/p-1
• InChIKey: CVSUAFOWIXUYQA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzen-1-olate
• IUPAC Traditional name: potassium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzenolate; sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzenolate
• Synonyms: Tillman's reagent; 2,6-Dichlorobenzenone-indophenol sodium salt; 2,6-Dichlorophenolindophenol sodium salt; 2,6-Dichloro-N-(4-hydroxyphenyl)-1,4-benzoquinoneimine sodium salt; 2,6-DICHLOROINDOPHENOL SODIUM SALT; 2,6-DICHLOROPHENOLINDOPHENOL SODIUM SALT

Database IDs

• CAS Number: 620-45-1
• EC Number: 210-640-4
• MDL Number: MFCD00150014
• PubChem SID: 162089606
• PubChem CID: 23697355

CALCULATED PROPERTIES

• Acid pKa: 8.84629
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6600153
• LogD (pH = 7.4): 3.6450357
• Log P: 3.6602118
• Molar Refractivity: 81.8882 cm^3
• Polarizability: 25.029552 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: GU5495000

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02150118

Crystalline
Indicator grade