2-(6-methoxynaphthalen-2-yl)-2-oxoacetaldehyde

• ChemBase ID: 101668
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c1c(cc2c(c1)cc(cc2)C(=O)C=O)OC
• Canonical SMILES: O=CC(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C13H10O3/c1-16-12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12/h2-8H,1H3
• InChIKey: BAVQWNGBJSPFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-2-yl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(6-methoxynaphthalen-2-yl)-2-oxoacetaldehyde
• Synonyms: 6-Methoxy-2-naphthylglyoxal hydrate; 6-Methoxy-2-naphthylglyoxal hydrate; 6-甲氧基-2-萘基乙二醛水合物 98%,干重纯度

Database IDs

• CAS Number: 745783-88-4
• MDL Number: MFCD05664091; MFCD08533285
• PubChem SID: 162086818
• PubChem CID: 7018276

CALCULATED PROPERTIES

• Acid pKa: 14.24704
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4523695
• LogD (pH = 7.4): 2.4523695
• Log P: 2.4523695
• Molar Refractivity: 60.2305 cm^3
• Polarizability: 24.159122 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110°C

Safety Information

• 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: 97%; 98%, dry wt. basis