3-formylphenyl 4-methoxybenzoate

• ChemBase ID: 26119
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(Oc1cc(C=O)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cccc(c1)C=O
• InChI: InChI=1S/C15H12O4/c1-18-13-7-5-12(6-8-13)15(17)19-14-4-2-3-11(9-14)10-16/h2-10H,1H3
• InChIKey: AZDDZTAYYQDDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylphenyl 4-methoxybenzoate
• IUPAC Traditional name: 3-formylphenyl 4-methoxybenzoate
• Synonyms: 3-Formylphenyl 4-methoxybenzoate

Database IDs

• MDL Number: MFCD03217385
• PubChem SID: 160989426
• PubChem CID: 958133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1895123
• LogD (pH = 7.4): 3.1895123
• Log P: 3.1895123
• Molar Refractivity: 70.9081 cm^3
• Polarizability: 26.89229 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false