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

• ChemBase ID: 15500
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1c(ccc2cc(ccc12)OC)C(=O)C=O.O
• Canonical SMILES: O=CC(=O)c1ccc2c(c1)ccc(c2)OC.O
• InChI: InChI=1S/C13H10O3.H2O/c1-16-12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12;/h2-8H,1H3;1H2
• InChIKey: YNILJUBMHVAHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-2-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(6-methoxynaphthalen-2-yl)-2-oxoacetaldehyde hydrate
• Synonyms: 6-Methoxy-2-naphthylglyoxal hydrate

Database IDs

• CAS Number: 745783-88-4
• MDL Number: MFCD05664091
• PubChem SID: 160978807
• PubChem CID: 45074957

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: 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%