1-(5-bromothiophen-2-yl)-2,2-dihydroxyethan-1-one

• ChemBase ID: 66249
• Molecular Formular: C6H5BrO3S
• Molecular Mass: 237.0711
• Monoisotopic Mass: 235.91427702
• SMILES: C(=O)(C(O)O)c1ccc(s1)Br
• Canonical SMILES: OC(C(=O)c1ccc(s1)Br)O
• InChI: InChI=1S/C6H5BrO3S/c7-4-2-1-3(11-4)5(8)6(9)10/h1-2,6,9-10H
• InChIKey: HURJBJVXFHMXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)-2,2-dihydroxyethan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)-2,2-dihydroxyethanone
• Synonyms: 5-Bromo-2-thiopheneglyoxal hydrate

Database IDs

• CAS Number: 852619-28-4
• PubChem SID: 162031988
• PubChem CID: 52911197

CALCULATED PROPERTIES

• Acid pKa: 10.372263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2725297
• LogD (pH = 7.4): 1.2720734
• Log P: 1.2725356
• Molar Refractivity: 43.034 cm^3
• Polarizability: 17.210892 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%