2-(3-methoxyphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 15501
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(C=O)c1cc(ccc1)OC.O
• Canonical SMILES: O=CC(=O)c1cccc(c1)OC.O
• InChI: InChI=1S/C9H8O3.H2O/c1-12-8-4-2-3-7(5-8)9(11)6-10;/h2-6H,1H3;1H2
• InChIKey: LDMLATLMTDGBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(3-methoxyphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 3-Methoxyphenylglyoxal hydrate; 2-(3-Methoxyphenyl)-2-oxoacetaldehyde hydrate; 3-Methoxyphenylglyoxal hydrate; 3-Methoxyphenylglyoxal hydrate 95%; 3-甲氧基苯基乙二醛 水合物

Database IDs

• CAS Number: 1172965-47-7; 32025-65-3; 118888-62-3
• MDL Number: MFCD05664093; MFCD06800953
• Beilstein Number: 1935225
• PubChem SID: 160978808
• PubChem CID: 21155397

CALCULATED PROPERTIES

• Acid pKa: 14.17575
• 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: 16.663961 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 94-98°C
• Boiling Point: 95-98°C/0.05mm

Safety Information

• Storage Warning: IRRITANT; 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+%; 97%; 97%, dry wt. basis; 98%