3-bromothiophene-2-carbonyl chloride

• ChemBase ID: 86093
• Molecular Formular: C5H2BrClOS
• Molecular Mass: 225.49078
• Monoisotopic Mass: 223.86982536
• SMILES: s1c(c(cc1)Br)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sccc1Br
• InChI: InChI=1S/C5H2BrClOS/c6-3-1-2-9-4(3)5(7)8/h1-2H
• InChIKey: QMKGMTULPADQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-bromothiophene-2-carbonyl chloride
• Synonyms: 3-bromothiophene-2-carbonyl chloride

Database IDs

• CAS Number: 25796-68-3
• MDL Number: MFCD00173836
• PubChem SID: 162073209
• PubChem CID: 2797569

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8457923
• LogD (pH = 7.4): 2.8457923
• Log P: 2.8457923
• Molar Refractivity: 41.6854 cm^3
• Polarizability: 15.930826 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true