ethyl 2-(3-formylphenoxy)acetate

• ChemBase ID: 302699
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: CCOC(=O)COc1cccc(c1)C=O
• Canonical SMILES: CCOC(=O)COc1cccc(c1)C=O
• InChI: InChI=1S/C11H12O4/c1-2-14-11(13)8-15-10-5-3-4-9(6-10)7-12/h3-7H,2,8H2,1H3
• InChIKey: HMBNSDWJNMBKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-formylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(3-formylphenoxy)acetate
• Synonyms: (3-Formylphenoxy)acetic acid ethyl ester; Ethyl (3-formylphenoxy)acetate; 3-甲酰基苯氧基乙酸乙酯

Database IDs

• CAS Number: 51264-68-7
• MDL Number: MFCD04227168
• Beilstein Number: 2109732

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: 21.058321 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-150°C/2mm
• Refractive Index: 1.5310

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%