methyl 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetate

• ChemBase ID: 41766
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: O(c1c(ccc(c1)C=O)OC)C(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C(c1ccccc1)Oc1cc(C=O)ccc1OC
• InChI: InChI=1S/C17H16O5/c1-20-14-9-8-12(11-18)10-15(14)22-16(17(19)21-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3
• InChIKey: OPJCEQVOQZLOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetate
• IUPAC Traditional name: methyl 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetate
• Synonyms: Methyl 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetate

Database IDs

• CAS Number: 885949-40-6
• MDL Number: MFCD06411626
• PubChem SID: 162046529
• PubChem CID: 2764107

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9307125
• LogD (pH = 7.4): 2.9307125
• Log P: 2.9307125
• Molar Refractivity: 80.78 cm^3
• Polarizability: 31.306078 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79 °C; 77-79°C

Safety Information

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

Product Information

• Purity: > 95%; >95%