2-(3-bromophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66250
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(C=O)c1cc(ccc1)Br.O
• Canonical SMILES: O=CC(=O)c1cccc(c1)Br.O
• InChI: InChI=1S/C8H5BrO2.H2O/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-5H;1H2
• InChIKey: BSHAAODAJAWMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(3-bromophenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 3-Bromophenylglyoxal hydrate; 3-Bromophenylglyoxal hydrate 95%

Database IDs

• CAS Number: 106134-16-1
• MDL Number: MFCD08705873
• PubChem SID: 162031989
• PubChem CID: 14074940

CALCULATED PROPERTIES

• Acid pKa: 14.201219
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3893166
• LogD (pH = 7.4): 2.3893166
• Log P: 2.3893166
• Molar Refractivity: 44.9399 cm^3
• Polarizability: 17.032877 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%