2-(4-methylphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66234
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(C=O)c1ccc(cc1)C.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)C.O
• InChI: InChI=1S/C9H8O2.H2O/c1-7-2-4-8(5-3-7)9(11)6-10;/h2-6H,1H3;1H2
• InChIKey: GXHQJKVATXFHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(4-methylphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: (4-Methylphenyl)(oxo)acetaldehyde hydrate; 4-Methylphenylglyoxal hydrate 95%; 4-Methylphenylglyoxal hydrate; 2-Oxo-2-(p-tolyl)acetaldehyde hydrate

Database IDs

• CAS Number: 7466-72-0; 1075-47-4; 16208-14-3
• MDL Number: MFCD00234532
• PubChem SID: 162031973
• PubChem CID: 21298530

CALCULATED PROPERTIES

• Acid pKa: 14.466515
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1339853
• LogD (pH = 7.4): 2.1339853
• Log P: 2.1339853
• Molar Refractivity: 42.3583 cm^3
• Polarizability: 15.893759 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%