5-bromo-1,3-dihydro-2-benzofuran

• ChemBase ID: 248253
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: c12c(ccc(c1)Br)COC2
• Canonical SMILES: Brc1ccc2c(c1)COC2
• InChI: InChI=1S/C8H7BrO/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3H,4-5H2
• InChIKey: NZZWXNMQOCNDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dihydro-2-benzofuran
• IUPAC Traditional name: 5-bromo-1,3-dihydro-2-benzofuran
• Synonyms: 5-bromo-1,3-dihydro-2-benzofuran; 5-Bromo-1,3-dihydro-isobenzofuran

Database IDs

• CAS Number: 220513-49-5
• MDL Number: MFCD09842490
• PubChem SID: 164304163
• PubChem CID: 52988095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3690026
• LogD (pH = 7.4): 2.3690026
• Log P: 2.3690026
• Molar Refractivity: 43.8025 cm^3
• Polarizability: 16.769257 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.489

Product Information

• Purity: 95%; 97%