2-bromothiophene-3-carbonyl chloride

• ChemBase ID: 89646
• Molecular Formular: C5H2BrClOS
• Molecular Mass: 225.49078
• Monoisotopic Mass: 223.86982536
• SMILES: s1c(c(cc1)C(=O)Cl)Br
• Canonical SMILES: ClC(=O)c1ccsc1Br
• InChI: InChI=1S/C5H2BrClOS/c6-4-3(5(7)8)1-2-9-4/h1-2H
• InChIKey: UIKWDIMOQHGQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 197370-13-1
• MDL Number: MFCD09064979
• PubChem SID: 162076509
• PubChem CID: 20194709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.879349
• LogD (pH = 7.4): 2.879349
• Log P: 2.879349
• Molar Refractivity: 41.0612 cm^3
• Polarizability: 15.955921 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-62°C

Safety Information

• Storage Warning: Corrosive