methyl 3-(4-formylphenoxy)benzoate

• ChemBase ID: 798782
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1(C(=O)OC)cc(ccc1)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C15H12O4/c1-18-15(17)12-3-2-4-14(9-12)19-13-7-5-11(10-16)6-8-13/h2-10H,1H3
• InChIKey: YTBAESLKZPSLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-formylphenoxy)benzoate
• IUPAC Traditional name: methyl 3-(4-formylphenoxy)benzoate
• Synonyms: methyl 3-(4-formylphenoxy)benzoate

Database IDs

• CAS Number: 103561-09-7

CALCULATED PROPERTIES

• H Acceptors: 2
• 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: 26.969238 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%