2-(4-methylphenoxy)benzoic acid

• ChemBase ID: 76375
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O(c1ccc(cc1)C)c1ccccc1C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O3/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: GRUODACYFFPYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)benzoic acid
• IUPAC Traditional name: 2-(4-methylphenoxy)benzoic acid
• Synonyms: 4-(2-Carboxyphenoxy)toluene; 2-(p-Tolyloxy)benzoic acid; 2-(4-Methylphenoxy)benzoic acid

Database IDs

• CAS Number: 21905-69-1
• MDL Number: MFCD00439673
• PubChem SID: 162041280
• PubChem CID: 578656

CALCULATED PROPERTIES

• Acid pKa: 3.598843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7480634
• LogD (pH = 7.4): 0.30109438
• Log P: 3.6445372
• Molar Refractivity: 64.5962 cm^3
• Polarizability: 24.741785 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