methyl 3-(benzyloxy)-5-hydroxybenzoate

• ChemBase ID: 291941
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: COC(=O)c1cc(OCc2ccccc2)cc(O)c1
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)cc(c1)O
• InChI: InChI=1S/C15H14O4/c1-18-15(17)12-7-13(16)9-14(8-12)19-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
• InChIKey: DDPIXQLSJXBHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzyloxy)-5-hydroxybenzoate
• IUPAC Traditional name: methyl 3-(benzyloxy)-5-hydroxybenzoate
• Synonyms: Methyl 3-(benzyloxy)-5-hydroxybenzoate

Database IDs

• CAS Number: 54915-31-0
• MDL Number: MFCD06655985
• PubChem SID: 180677472
• PubChem CID: 7472028

CALCULATED PROPERTIES

• Acid pKa: 9.089316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2398484
• LogD (pH = 7.4): 3.2312305
• Log P: 3.2399592
• Molar Refractivity: 71.14 cm^3
• Polarizability: 27.460371 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%