7-bromo-5-methyl-1-benzofuran

• ChemBase ID: 101696
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: c12c(cco2)cc(cc1Br)C
• Canonical SMILES: Cc1cc(Br)c2c(c1)cco2
• InChI: InChI=1S/C9H7BrO/c1-6-4-7-2-3-11-9(7)8(10)5-6/h2-5H,1H3
• InChIKey: TZUMDTURHSPEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-methyl-1-benzofuran
• IUPAC Traditional name: 7-bromo-5-methyl-1-benzofuran
• Synonyms: 7-bromo-5-methyl-1-benzofuran

Database IDs

• CAS Number: 35700-48-2
• MDL Number: MFCD11877828
• PubChem SID: 162089170
• PubChem CID: 21071801

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4145432
• LogD (pH = 7.4): 3.4145432
• Log P: 3.4145432
• Molar Refractivity: 47.5631 cm^3
• Polarizability: 19.18502 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%