potassium 4-methylbenzoate

• ChemBase ID: 291820
• Molecular Formular: C8H7KO2
• Molecular Mass: 174.23828
• Monoisotopic Mass: 174.00831114
• SMILES: [K+].Cc1ccc(cc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)C.[K+]
• InChI: InChI=1S/C8H8O2.K/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1
• InChIKey: DKEYEXQVFHUPLU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-methylbenzoate
• IUPAC Traditional name: potassium toluate
• Synonyms: Potassium 4-methylbenzoate

Database IDs

• CAS Number: 16518-25-5
• MDL Number: MFCD08797265
• PubChem SID: 180677351
• PubChem CID: 19205461

CALCULATED PROPERTIES

• Acid pKa: 4.264417
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8863294
• LogD (pH = 7.4): -0.84435976
• Log P: 2.1442502
• Molar Refractivity: 49.1925 cm^3
• Polarizability: 14.330992 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%