2-(2-methoxyphenoxymethyl)benzoic acid

• ChemBase ID: 247894
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(c1c(COc2c(OC)cccc2)cccc1)O
• Canonical SMILES: COc1ccccc1OCc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14O4/c1-18-13-8-4-5-9-14(13)19-10-11-6-2-3-7-12(11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: OOOYVSSZZRPNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxymethyl)benzoic acid
• IUPAC Traditional name: 2-(2-methoxyphenoxymethyl)benzoic acid
• Synonyms: 2-(2-methoxyphenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD09720608
• PubChem SID: 164303804
• PubChem CID: 22685983

CALCULATED PROPERTIES

• Acid pKa: 3.7121608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2529014
• LogD (pH = 7.4): -0.2605738
• Log P: 3.0399592
• Molar Refractivity: 70.8532 cm^3
• Polarizability: 27.281235 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.011

Product Information

• Purity: 95%