2-(3,4-dichlorophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66251
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: C(=O)(C=O)c1cc(c(cc1)Cl)Cl.O
• Canonical SMILES: O=CC(=O)c1ccc(c(c1)Cl)Cl.O
• InChI: InChI=1S/C8H4Cl2O2.H2O/c9-6-2-1-5(3-7(6)10)8(12)4-11;/h1-4H;1H2
• InChIKey: YRKFCECYASAEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 2-(3,4-Dichlorophenyl)-2-oxoacetaldehyde hydrate; 3,4-Dichlorophenylglyoxal hydrate 95%; 3,4-Dichlorophenylglyoxal hydrate

Database IDs

• CAS Number: 859775-23-8
• MDL Number: MFCD08705876
• PubChem SID: 162031990
• PubChem CID: 20515418

CALCULATED PROPERTIES

• Acid pKa: 14.168725
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8286533
• LogD (pH = 7.4): 2.8286533
• Log P: 2.8286533
• Molar Refractivity: 46.9267 cm^3
• Polarizability: 18.013317 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%