sodium 3-chlorobenzoate

• ChemBase ID: 75094
• Molecular Formular: C7H4ClNaO2
• Molecular Mass: 178.54823
• Monoisotopic Mass: 177.97975133
• SMILES: Clc1cccc(c1)C(=O)[O-].[Na+]
• Canonical SMILES: Clc1cccc(c1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C7H5ClO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
• InChIKey: FUEXXBRYIMMSRF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-chlorobenzoate
• IUPAC Traditional name: sodium 3-chlorobenzoate
• Synonyms: Sodium 3-chlorobenzoate

Database IDs

• CAS Number: 17264-88-9
• MDL Number: MFCD08059569
• PubChem SID: 162040012
• PubChem CID: 23663901

CALCULATED PROPERTIES

• Acid pKa: 3.8966842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6259819
• LogD (pH = 7.4): -0.9804278
• Log P: 2.2348733
• Molar Refractivity: 48.9561 cm^3
• Polarizability: 14.481072 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true