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

• ChemBase ID: 80479
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: O1c2c(cc(cc2)Br)CC1
• Canonical SMILES: Brc1ccc2c(c1)CCO2
• InChI: InChI=1S/C8H7BrO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5H,3-4H2
• InChIKey: UDWFSJAYXTXMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1-benzofuran
• Synonyms: 5-Bromo-2,3-dihydro-1-benzofuran; 5-Bromo-2,3-dihydrobenzo[b]furan; 5-bromo-2,3-dihydro-1-benzofuran; 5-Bromo-2,3-dihydrobenzofuran

Database IDs

• CAS Number: 66826-78-6
• MDL Number: MFCD02677716
• PubChem SID: 162067599
• PubChem CID: 2776159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6242156
• LogD (pH = 7.4): 2.6242156
• Log P: 2.6242156
• Molar Refractivity: 43.4536 cm^3
• Polarizability: 16.694277 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-50°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%; 97%; 98%