sodium 3,5-dichlorobenzoate

• ChemBase ID: 78012
• Molecular Formular: C7H3Cl2NaO2
• Molecular Mass: 212.99329
• Monoisotopic Mass: 211.94077898
• SMILES: [O-]C(=O)c1cc(cc(c1)Cl)Cl.[Na+]
• Canonical SMILES: [O-]C(=O)c1cc(Cl)cc(c1)Cl.[Na+]
• InChI: InChI=1S/C7H4Cl2O2.Na/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,(H,10,11);/q;+1/p-1
• InChIKey: ZWRKXVDNMWYZRT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-dichlorobenzoate
• IUPAC Traditional name: sodium 3,5-dichlorobenzoate
• Synonyms: Sodium 3,5-dichlorobenzoate

Database IDs

• PubChem SID: 162104392
• PubChem CID: 51341968

CALCULATED PROPERTIES

• Acid pKa: 3.718445
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0579318
• LogD (pH = 7.4): -0.45902982
• Log P: 2.838918
• Molar Refractivity: 53.7609 cm^3
• Polarizability: 16.434519 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