4-bromo-3-methylthiophene-2-carbonyl chloride

• ChemBase ID: 813320
• Molecular Formular: C6H4BrClOS
• Molecular Mass: 239.51736
• Monoisotopic Mass: 237.88547543
• SMILES: s1c(c(c(c1)Br)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1scc(c1C)Br
• InChI: InChI=1S/C6H4BrClOS/c1-3-4(7)2-10-5(3)6(8)9/h2H,1H3
• InChIKey: LQDVGTOWGBSXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylthiophene-2-carbonyl chloride
• IUPAC Traditional name: 4-bromo-3-methylthiophene-2-carbonyl chloride
• Synonyms: 4-BROMO-3-METHYL-2-THIOPHENECARBONYL CHLORIDE

Database IDs

• CAS Number: 265652-36-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3592138
• LogD (pH = 7.4): 3.3592138
• Log P: 3.3592138
• Molar Refractivity: 46.7266 cm^3
• Polarizability: 17.634272 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%