sodium 2,4-dichlorobenzoate

• ChemBase ID: 77984
• Molecular Formular: C7H3Cl2NaO2
• Molecular Mass: 212.99329
• Monoisotopic Mass: 211.94077898
• SMILES: [O-]C(=O)c1c(cc(cc1)Cl)Cl.[Na+]
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)[O-].[Na+]
• InChI: InChI=1S/C7H4Cl2O2.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3H,(H,10,11);/q;+1/p-1
• InChIKey: XVYLSIXULOLXJR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4-dichlorobenzoate
• IUPAC Traditional name: sodium 2,4-dichlorobenzoate
• Synonyms: 2,4-Dichlorobenzoic acid, sodium salt; Sodium 2,4-dichlorobenzoate

Database IDs

• CAS Number: 38402-11-8
• MDL Number: MFCD16606076
• PubChem SID: 162042823
• PubChem CID: 23698280

CALCULATED PROPERTIES

• Acid pKa: 3.0691166
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43972737
• LogD (pH = 7.4): -0.62687117
• Log P: 2.838918
• Molar Refractivity: 53.7609 cm^3
• Polarizability: 16.433708 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Hygroscopic