methyl 2-(4-formylphenoxy)acetate

• ChemBase ID: 57300
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(COc1ccc(C=O)cc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)C=O
• InChI: InChI=1S/C10H10O4/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-6H,7H2,1H3
• InChIKey: TVJPCDPSAWVMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73620-18-5
• MDL Number: MFCD00463122
• PubChem SID: 162062063
• PubChem CID: 758214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1519543
• LogD (pH = 7.4): 1.1519543
• Log P: 1.1519543
• Molar Refractivity: 49.9589 cm^3
• Polarizability: 19.226631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%