6-bromo-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 45100
• Molecular Formular: C9H4BrClOS
• Molecular Mass: 275.54946
• Monoisotopic Mass: 273.88547543
• SMILES: c1(sc2c(c1)ccc(c2)Br)C(=O)Cl
• Canonical SMILES: Brc1ccc2c(c1)sc(c2)C(=O)Cl
• InChI: InChI=1S/C9H4BrClOS/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H
• InChIKey: CYGRVPIAWAUVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 6-bromo-1-benzothiophene-2-carbonyl chloride
• Synonyms: 6-Bromo-1-benzothiophene-2-carbonyl chloride

Database IDs

• CAS Number: 105212-27-9
• MDL Number: MFCD12922705
• PubChem SID: 162049863
• PubChem CID: 13567981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9413753
• LogD (pH = 7.4): 3.9413753
• Log P: 3.9413753
• Molar Refractivity: 57.9197 cm^3
• Polarizability: 23.110386 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%