sodium 4-chlorobenzoate

• ChemBase ID: 78441
• Molecular Formular: C7H4ClNaO2
• Molecular Mass: 178.54823
• Monoisotopic Mass: 177.97975133
• SMILES: O=C(c1ccc(cc1)Cl)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)Cl.[Na+]
• InChI: InChI=1S/C7H5ClO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
• InChIKey: GHMWZRWCBLXYBX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-chlorobenzoate
• IUPAC Traditional name: sodium 4-chlorobenzoate; potassium 4-chlorobenzoate
• Synonyms: Sodium 4-chlorobenzoate; SODIUM p-CHLOROBENZOATE

Database IDs

• CAS Number: 3686-66-6
• MDL Number: MFCD00016523
• PubChem SID: 162043208
• PubChem CID: 23691027

CALCULATED PROPERTIES

• Acid pKa: 4.0682473
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79079455
• LogD (pH = 7.4): -0.8837535
• Log P: 2.2348733
• Molar Refractivity: 48.9561 cm^3
• Polarizability: 14.477951 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

MP Biomedicals - 05217775

MP Biomedicals Rare Chemical collection