4-bromothiophene-2-carbonyl chloride

• ChemBase ID: 56781
• Molecular Formular: C5H2BrClOS
• Molecular Mass: 225.49078
• Monoisotopic Mass: 223.86982536
• SMILES: c1(cc(cs1)Br)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(cs1)Br
• InChI: InChI=1S/C5H2BrClOS/c6-3-1-4(5(7)8)9-2-3/h1-2H
• InChIKey: ZFFUAQAMUIHRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-2-carbonyl chloride
• IUPAC Traditional name: 4-bromothiophene-2-carbonyl chloride
• Synonyms: 4-bromo-2-thiophenecarbonyl chloride; 4-Bromothiophene-2-carbonyl chloride

Database IDs

• CAS Number: 58777-65-4
• MDL Number: MFCD04115391
• PubChem SID: 162061544
• PubChem CID: 2795483

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: 15.928496 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%