2-(2-methoxyphenyl)-2-oxoacetaldehyde

• ChemBase ID: 15507
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c1ccc(c(c1)C(=O)C=O)OC
• Canonical SMILES: O=CC(=O)c1ccccc1OC
• InChI: InChI=1S/C9H8O3/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-6H,1H3
• InChIKey: FOEJETVWOFOEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(2-methoxyphenyl)-2-oxoacetaldehyde
• Synonyms: 2-Methoxyphenylglyoxal; 2-Methoxyphenylglyoxal; 2-甲氧基苯基乙二醛水合物

Database IDs

• CAS Number: 27993-70-0
• EC Number: 000-000-0
• MDL Number: MFCD05664100; MFCD06800952
• Beilstein Number: 2639551
• PubChem SID: 160978814
• PubChem CID: 7578651

CALCULATED PROPERTIES

• Acid pKa: 13.852946
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4628928
• LogD (pH = 7.4): 1.4628927
• Log P: 1.4628928
• Molar Refractivity: 43.7803 cm^3
• Polarizability: 16.66598 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-45°C
• Boiling Point: 84-85°C/1.5mm; 84-85°C/1.5mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 98%