2-(6-methoxynaphthalen-1-yl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66245
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1c(c2c(cc1)cc(cc2)OC)C(=O)C=O.O
• Canonical SMILES: O=CC(=O)c1cccc2c1ccc(c2)OC.O
• InChI: InChI=1S/C13H10O3.H2O/c1-16-10-5-6-11-9(7-10)3-2-4-12(11)13(15)8-14;/h2-8H,1H3;1H2
• InChIKey: CBFAHRRUWMTAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-1-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(6-methoxynaphthalen-1-yl)-2-oxoacetaldehyde hydrate
• Synonyms: 6-Methoxynaphthylglyoxal hydrate 95%; 6-Methoxynaphthylglyoxal hydrate

Database IDs

• CAS Number: 1172293-10-5
• MDL Number: MFCD06800934
• PubChem SID: 162031984
• PubChem CID: 44118759

CALCULATED PROPERTIES

• Acid pKa: 14.143492
• 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: 24.1617 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%