methyl 2-(4-formylphenoxy)propanoate

• ChemBase ID: 71428
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(C(Oc1ccc(C=O)cc1)C)OC
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1)C=O)C
• InChI: InChI=1S/C11H12O4/c1-8(11(13)14-2)15-10-5-3-9(7-12)4-6-10/h3-8H,1-2H3
• InChIKey: XMSBEICDSVTRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70129-95-2
• MDL Number: MFCD09753041
• PubChem SID: 162037018
• PubChem CID: 18981016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7207185
• LogD (pH = 7.4): 1.7207185
• Log P: 1.7207185
• Molar Refractivity: 54.4528 cm^3
• Polarizability: 21.05759 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 1.706

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%; 95%