2-(4-chlorophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66232
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(C=O)c1ccc(cc1)Cl.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)Cl.O
• InChI: InChI=1S/C8H5ClO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
• InChIKey: JTOCXCVDVKZPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 4-Chlorophenylglyoxal hydrate 95%; 4-Chlorophenylglyoxal hydrate

Database IDs

• CAS Number: 4996-21-8
• MDL Number: MFCD08272327
• PubChem SID: 162031971
• PubChem CID: 15556731

CALCULATED PROPERTIES

• Acid pKa: 14.280873
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2246087
• LogD (pH = 7.4): 2.2246087
• Log P: 2.2246087
• Molar Refractivity: 42.1219 cm^3
• Polarizability: 16.040363 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+%; 98%