5-bromo-1-benzofuran-2-carbonyl chloride

• ChemBase ID: 74178
• Molecular Formular: C9H4BrClO2
• Molecular Mass: 259.48386
• Monoisotopic Mass: 257.90831905
• SMILES: o1c(cc2cc(ccc12)Br)C(=O)Cl
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)C(=O)Cl
• InChI: InChI=1S/C9H4BrClO2/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H
• InChIKey: FGPAEHRRVKLUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzofuran-2-carbonyl chloride
• IUPAC Traditional name: 5-bromo-1-benzofuran-2-carbonyl chloride
• Synonyms: 5-bromobenzo[b]furan-2-carbonyl chloride; 5-Bromo-1-benzofuran-2-carbonyl chloride

Database IDs

• CAS Number: 62878-96-0
• MDL Number: MFCD06659071
• PubChem SID: 162039097
• PubChem CID: 2795534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0120356
• LogD (pH = 7.4): 3.0120356
• Log P: 3.0120356
• Molar Refractivity: 53.5141 cm^3
• Polarizability: 21.338978 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%