2,6-dichloro-4-{[4-(sodiooxy)phenyl]imino}cyclohexa-2,5-dien-1-one

• ChemBase ID: 105775
• Molecular Formular: C12H6Cl2NNaO2
• Molecular Mass: 290.07731
• Monoisotopic Mass: 288.96732808
• SMILES: [Na]Oc1ccc(cc1)/N=C\1/C=C(Cl)C(=O)C(=C1)Cl
• Canonical SMILES: [Na]Oc1ccc(cc1)/N=C/1\C=C(Cl)C(=O)C(=C1)Cl
• 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: 2,6-dichloro-4-{[4-(sodiooxy)phenyl]imino}cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 2,6-dichloro-4-{[4-(sodiooxy)phenyl]imino}cyclohexa-2,5-dien-1-one
• Synonyms: 2,6-Dichlorophenol-indophenol; 2,6-DICHLOROINDOPHENOL SODIUM SALT HYDRATE ACS REAGENT GRADE

Database IDs

• CAS Number: 620-45-1
• EC Number: 210-640-4
• PubChem SID: 162092609
• PubChem CID: 23697355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8714979
• LogD (pH = 7.4): 3.8715
• Log P: 3.8715
• Molar Refractivity: 70.1235 cm^3
• Polarizability: 27.025286 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 02194043

Sodium Salt
Hydrate
ACS Reagent Grade