sodium 2,4,6-trichlorobenzen-1-olate

• ChemBase ID: 294126
• Molecular Formular: C6H2Cl3NaO
• Molecular Mass: 219.42825
• Monoisotopic Mass: 217.90689201
• SMILES: [O-]c1c(Cl)cc(Cl)cc1Cl.[Na+]
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)[O-].[Na+]
• InChI: InChI=1S/C6H3Cl3O.Na/c7-3-1-4(8)6(10)5(9)2-3;/h1-2,10H;/q;+1/p-1
• InChIKey: MWWVVWIHGYXNNR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4,6-trichlorobenzen-1-olate
• IUPAC Traditional name: sodium 2,4,6-trichlorobenzenolate
• Synonyms: Sodium 2,4,6-trichlorophenolate

Database IDs

• CAS Number: 3784-03-0
• MDL Number: MFCD00045744
• PubChem SID: 180679657
• PubChem CID: 23678873

CALCULATED PROPERTIES

• Acid pKa: 5.991392
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3615582
• LogD (pH = 7.4): 2.1401427
• Log P: 3.4818146
• Molar Refractivity: 53.0036 cm^3
• Polarizability: 16.419632 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%