methyl 2-(2-formylphenyl)acetate

• ChemBase ID: 69058
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(Cc1c(cccc1)C=O)OC
• Canonical SMILES: COC(=O)Cc1ccccc1C=O
• InChI: InChI=1S/C10H10O3/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h2-5,7H,6H2,1H3
• InChIKey: HGYCMAAUZWDACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63969-83-5
• MDL Number: MFCD12755820
• PubChem SID: 162034787
• PubChem CID: 12241427

CALCULATED PROPERTIES

• 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: 18.516462 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%; 97%