methyl 2-(4-formylphenoxy)-2-phenylacetate

• ChemBase ID: 41527
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(C(=O)OC)(Oc1ccc(C=O)cc1)c1ccccc1
• Canonical SMILES: COC(=O)C(c1ccccc1)Oc1ccc(cc1)C=O
• InChI: InChI=1S/C16H14O4/c1-19-16(18)15(13-5-3-2-4-6-13)20-14-9-7-12(11-17)8-10-14/h2-11,15H,1H3
• InChIKey: WTMNVUIPZOZQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-formylphenoxy)-2-phenylacetate
• IUPAC Traditional name: methyl 2-(4-formylphenoxy)-2-phenylacetate
• Synonyms: Methyl 2-(4-formylphenoxy)-2-phenylacetate

Database IDs

• CAS Number: 692754-44-2
• MDL Number: MFCD06200973
• PubChem SID: 162046290
• PubChem CID: 2763999

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0883837
• LogD (pH = 7.4): 3.0883837
• Log P: 3.0883837
• Molar Refractivity: 74.3168 cm^3
• Polarizability: 28.77523 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 89 °C; 88-89°C

Safety Information

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

Product Information

• Purity: > 95%; >95%