methyl 2-(4-formylphenyl)acetate

• ChemBase ID: 287594
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O=C(OC)Cc1ccc(C=O)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)C=O
• InChI: InChI=1S/C10H10O3/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5,7H,6H2,1H3
• InChIKey: YPJYQGMVBYQTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-formylphenyl)acetate
• IUPAC Traditional name: methyl 2-(4-formylphenyl)acetate
• Synonyms: Methyl 2-(4-formylphenyl)acetate

Database IDs

• CAS Number: 96524-70-8
• MDL Number: MFCD17018734
• PubChem SID: 180673125
• PubChem CID: 19363032

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4693905
• LogD (pH = 7.4): 1.4693905
• Log P: 1.4693905
• Molar Refractivity: 48.7187 cm^3
• Polarizability: 18.516163 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 95+%