methyl 3-[2-(4-formylphenoxy)ethoxy]benzoate

• ChemBase ID: 43913
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: C(=O)(c1cc(OCCOc2ccc(C=O)cc2)ccc1)OC
• Canonical SMILES: O=Cc1ccc(cc1)OCCOc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C17H16O5/c1-20-17(19)14-3-2-4-16(11-14)22-10-9-21-15-7-5-13(12-18)6-8-15/h2-8,11-12H,9-10H2,1H3
• InChIKey: VFAYDBUDLWHMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(4-formylphenoxy)ethoxy]benzoate
• IUPAC Traditional name: methyl 3-[2-(4-formylphenoxy)ethoxy]benzoate
• Synonyms: methyl 3-[2-(4-formylphenoxy)ethoxy]benzenecarboxylate; Methyl 3-[2-(4-formylphenoxy)ethoxy]benzoate; Methyl 3-[2-(4-formylphenoxy)ethoxy]-benzenecarboxylate

Database IDs

• CAS Number: 937601-95-1
• MDL Number: MFCD08689774
• PubChem SID: 162048676
• PubChem CID: 18526187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1756034
• LogD (pH = 7.4): 3.1756034
• Log P: 3.1756034
• Molar Refractivity: 81.6827 cm^3
• Polarizability: 31.283236 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%