2-(2-methylphenoxymethyl)benzoic acid

• ChemBase ID: 50291
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(c1c(COc2c(C)cccc2)cccc1)O
• Canonical SMILES: Cc1ccccc1OCc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14O3/c1-11-6-2-5-9-14(11)18-10-12-7-3-4-8-13(12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: RTVUGSBZUSWRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxymethyl)benzoic acid
• IUPAC Traditional name: 2-(2-methylphenoxymethyl)benzoic acid
• Synonyms: 2-[(2-Methylphenoxy)methyl]benzoic acid

Database IDs

• MDL Number: MFCD05662414
• PubChem SID: 162055054
• PubChem CID: 11010123

CALCULATED PROPERTIES

• Acid pKa: 3.7121713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9240043
• LogD (pH = 7.4): 0.4105232
• Log P: 3.711052
• Molar Refractivity: 69.4312 cm^3
• Polarizability: 26.521439 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false