1-(5-bromothiophen-2-yl)-2-methylpropan-1-one

• ChemBase ID: 306547
• Molecular Formular: C8H9BrOS
• Molecular Mass: 233.12546
• Monoisotopic Mass: 231.95574791
• SMILES: c1(sc(cc1)Br)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)c1ccc(s1)Br)C
• InChI: InChI=1S/C8H9BrOS/c1-5(2)8(10)6-3-4-7(9)11-6/h3-5H,1-2H3
• InChIKey: SFBZUUSWOBQSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)-2-methylpropan-1-one
• Synonyms: 1-(5-bromo-2-thienyl)-2-methylpropan-1-one

Database IDs

• CAS Number: 32412-45-6
• MDL Number: MFCD05863653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6220455
• LogD (pH = 7.4): 3.6220455
• Log P: 3.6220455
• Molar Refractivity: 49.3348 cm^3
• Polarizability: 19.344425 Å^3
• Polar Surface Area: 17.07 Å^2