methyl 2-(2-formylphenoxy)acetate

• ChemBase ID: 66543
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(COc1c(cccc1)C=O)OC
• Canonical SMILES: COC(=O)COc1ccccc1C=O
• InChI: InChI=1S/C10H10O4/c1-13-10(12)7-14-9-5-3-2-4-8(9)6-11/h2-6H,7H2,1H3
• InChIKey: BRNZMMUFVVXGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40359-34-0
• MDL Number: MFCD02629604
• PubChem SID: 162032281
• PubChem CID: 5151625

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: 19.229057 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+%