5-bromo-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 101221
• Molecular Formular: C9H4BrClOS
• Molecular Mass: 275.54946
• Monoisotopic Mass: 273.88547543
• SMILES: c1(sc2c(c1)cc(cc2)Br)C(=O)Cl
• Canonical SMILES: Brc1ccc2c(c1)cc(s2)C(=O)Cl
• InChI: InChI=1S/C9H4BrClOS/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H
• InChIKey: LRYLQGGHNAOVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 5-bromo-1-benzothiophene-2-carbonyl chloride
• Synonyms: 5-bromo-1-benzothiophene-2-carbonyl chloride

Database IDs

• CAS Number: 7312-14-3
• MDL Number: MFCD05664419
• PubChem SID: 162088849
• PubChem CID: 2795570

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: 23.109926 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%