2-(2-methylphenoxy)benzoic acid

• ChemBase ID: 76372
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: OC(=O)c1c(cccc1)Oc1ccccc1C
• Canonical SMILES: OC(=O)c1ccccc1Oc1ccccc1C
• InChI: InChI=1S/C14H12O3/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: JMFDKESIMZREMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)benzoic acid
• IUPAC Traditional name: 2-(2-methylphenoxy)benzoic acid
• Synonyms: 2-(o-Tolyloxy)benzoic acid; 2-(2-Methylphenoxy)benzoic acid

Database IDs

• CAS Number: 6325-68-4
• MDL Number: MFCD00439674
• PubChem SID: 162041277
• PubChem CID: 233038

CALCULATED PROPERTIES

• Acid pKa: 3.5981143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7473605
• LogD (pH = 7.4): 0.30084065
• Log P: 3.6445372
• Molar Refractivity: 64.5962 cm^3
• Polarizability: 24.743319 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant