2-(benzyloxy)-3-methoxybenzoic acid

• ChemBase ID: 37218
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1cc(c(c(c1)OC)OCc1ccccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H14O4/c1-18-13-9-5-8-12(15(16)17)14(13)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: YLYLDKOXGOLUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-3-methoxybenzoic acid
• IUPAC Traditional name: 2-(benzyloxy)-3-methoxybenzoic acid
• Synonyms: 2-(Benzyloxy)-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD04594732
• PubChem SID: 161000525
• PubChem CID: 964395

CALCULATED PROPERTIES

• Acid pKa: 3.4760342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.025256
• LogD (pH = 7.4): -0.34244594
• Log P: 3.0399592
• Molar Refractivity: 70.8532 cm^3
• Polarizability: 27.283993 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false