2-(naphthalen-1-yl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 77863
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: O=C(c1c2ccccc2ccc1)C=O.O
• Canonical SMILES: O=CC(=O)c1cccc2c1cccc2.O
• InChI: InChI=1S/C12H8O2.H2O/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11;/h1-8H;1H2
• InChIKey: SIKHANNSJWMWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(naphthalen-1-yl)-2-oxoacetaldehyde hydrate
• Synonyms: Naphth-1-ylglyoxal hydrate 95%; 1-NAPHTHYLGLYOXAL HYDRATE; 2-NAPHTHYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 16208-20-1; 16208-21-2
• MDL Number: MFCD08705867
• PubChem SID: 162042706
• PubChem CID: 44118543

CALCULATED PROPERTIES

• Acid pKa: 14.108412
• 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: 21.67446 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%