5-(benzyloxy)benzene-1,3-dicarboxylic acid

• ChemBase ID: 812680
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)OCc1ccccc1
• Canonical SMILES: OC(=O)c1cc(OCc2ccccc2)cc(c1)C(=O)O
• InChI: InChI=1S/C15H12O5/c16-14(17)11-6-12(15(18)19)8-13(7-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: IUVPKFJCXNRPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)benzene-1,3-dicarboxylic acid
• Synonyms: 5-BENZYLOXY-ISOPHTHALIC ACID

Database IDs

• CAS Number: 114274-39-4

CALCULATED PROPERTIES

• Acid pKa: 3.310218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69595724
• LogD (pH = 7.4): -3.6777794
• Log P: 2.8552134
• Molar Refractivity: 71.6462 cm^3
• Polarizability: 27.12304 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%