2-(3-chlorophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 77866
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: Clc1cccc(c1)C(=O)C=O.O
• Canonical SMILES: O=CC(=O)c1cccc(c1)Cl.O
• InChI: InChI=1S/C8H5ClO2.H2O/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-5H;1H2
• InChIKey: QDPIMXWMDQVBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 3-Chlorophenylglyoxal hydrate 95%; 3-CHLOROPHENYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 177288-16-3
• MDL Number: MFCD08705874
• PubChem SID: 162042709
• PubChem CID: 22421165

CALCULATED PROPERTIES

• Acid pKa: 14.170826
• 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: 16.03684 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%