2-(naphthalen-2-yl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66231
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: C(=O)(C=O)c1cc2c(cc1)cccc2.O
• Canonical SMILES: O=CC(=O)c1ccc2c(c1)cccc2.O
• InChI: InChI=1S/C12H8O2.H2O/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11;/h1-8H;1H2
• InChIKey: VDEXQTPNFMMGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(naphthalen-2-yl)-2-oxoacetaldehyde hydrate
• Synonyms: 2-(Naphthalen-2-yl)-2-oxoacetaldehyde hydrate; 2-Naphthylglyoxal hydrate

Database IDs

• CAS Number: 16208-21-2; 7400-62-6
• MDL Number: MFCD08272323
• PubChem SID: 162031970
• PubChem CID: 19261730

CALCULATED PROPERTIES

• Acid pKa: 14.244611
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6100407
• LogD (pH = 7.4): 2.6100407
• Log P: 2.6100407
• Molar Refractivity: 53.7673 cm^3
• Polarizability: 21.671806 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%