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

• ChemBase ID: 43896
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: C(=O)(c1ccc(cc1)OCCOc1ccc(C=O)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C17H16O5/c1-20-17(19)14-4-8-16(9-5-14)22-11-10-21-15-6-2-13(12-18)3-7-15/h2-9,12H,10-11H2,1H3
• InChIKey: SYDWOFSBEWXFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 866003-00-1
• MDL Number: MFCD08689761
• PubChem SID: 162048659
• PubChem CID: 18526174

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: 31.282707 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

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

Product Information

• Purity: >95%