ethyl 2-(2-formylphenoxy)acetate

• ChemBase ID: 34778
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(c(OCC(=O)OCC)cccc1)C=O
• Canonical SMILES: CCOC(=O)COc1ccccc1C=O
• InChI: InChI=1S/C11H12O4/c1-2-14-11(13)8-15-10-6-4-3-5-9(10)7-12/h3-7H,2,8H2,1H3
• InChIKey: YVWJJQUUORDFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-formylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(2-formylphenoxy)acetate
• Synonyms: Ethyl 2-(2-formylphenoxy)acetate; (2-Formylphenoxy)acetic acid ethyl ester; Ethyl (2-formylphenoxy)acetate; 2-甲酰基苯氧基醋酸乙酯

Database IDs

• CAS Number: 41873-61-4
• MDL Number: MFCD00052131
• PubChem SID: 160998085
• PubChem CID: 345961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5087622
• LogD (pH = 7.4): 1.5087622
• Log P: 1.5087622
• Molar Refractivity: 54.7075 cm^3
• Polarizability: 21.06019 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 99%