sodium 2,3,4-trichlorobenzen-1-olate

• ChemBase ID: 110027
• Molecular Formular: C6H2Cl3NaO
• Molecular Mass: 219.42825
• Monoisotopic Mass: 217.90689201
• SMILES: [Na+].[O-]c1ccc(Cl)c(Cl)c1Cl
• Canonical SMILES: [O-]c1ccc(c(c1Cl)Cl)Cl.[Na+]
• InChI: InChI=1S/C6H3Cl3O.Na/c7-3-1-2-4(10)6(9)5(3)8;/h1-2,10H;/q;+1/p-1
• InChIKey: YFPNAQYEHBHHHI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3,4-trichlorobenzen-1-olate
• IUPAC Traditional name: potassium 2,3,4-trichlorobenzenolate
• Synonyms: SODIUM TRICHLOROPHENATE

Database IDs

• CAS Number: 93982-30-0
• PubChem SID: 162096416
• PubChem CID: 23662596

CALCULATED PROPERTIES

• Acid pKa: 6.945576
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.466634
• LogD (pH = 7.4): 2.9056396
• Log P: 3.4818146
• Molar Refractivity: 53.0036 cm^3
• Polarizability: 16.473936 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213441

MP Biomedicals Rare Chemical collection