3-(2-methoxyphenoxy)benzoic acid

• ChemBase ID: 76370
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O(c1cccc(c1)C(=O)O)c1ccccc1OC
• Canonical SMILES: COc1ccccc1Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12O4/c1-17-12-7-2-3-8-13(12)18-11-6-4-5-10(9-11)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: KDDDUAZESJTRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)benzoic acid
• IUPAC Traditional name: 3-(2-methoxyphenoxy)benzoic acid
• Synonyms: 3-(2-Methoxyphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD03840108
• PubChem SID: 162041275
• PubChem CID: 316960

CALCULATED PROPERTIES

• Acid pKa: 3.8228014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2932683
• LogD (pH = 7.4): -0.27831805
• Log P: 2.9734447
• Molar Refractivity: 66.0182 cm^3
• Polarizability: 25.503157 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant