5-bromo-1-benzothiophene-3-carbonyl chloride

• ChemBase ID: 101193
• Molecular Formular: C9H4BrClOS
• Molecular Mass: 275.54946
• Monoisotopic Mass: 273.88547543
• SMILES: c1(c2c(sc1)ccc(c2)Br)C(=O)Cl
• Canonical SMILES: Brc1ccc2c(c1)c(cs2)C(=O)Cl
• InChI: InChI=1S/C9H4BrClOS/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4H
• InChIKey: DNAFRKYZNZZCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzothiophene-3-carbonyl chloride
• IUPAC Traditional name: 5-bromo-1-benzothiophene-3-carbonyl chloride
• Synonyms: 5-bromobenzo[b]thiophene-3-carbonyl chloride

Database IDs

• CAS Number: 850374-99-1
• MDL Number: MFCD07368522
• PubChem SID: 162087500
• PubChem CID: 4961276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8089359
• LogD (pH = 7.4): 3.8089359
• Log P: 3.8089359
• Molar Refractivity: 58.1356 cm^3
• Polarizability: 23.104834 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%