3-bromo-1-benzofuran

• ChemBase ID: 42899
• Molecular Formular: C8H5BrO
• Molecular Mass: 197.0287
• Monoisotopic Mass: 195.95237678
• SMILES: c1(c2c(oc1)cccc2)Br
• Canonical SMILES: Brc1coc2c1cccc2
• InChI: InChI=1S/C8H5BrO/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H
• InChIKey: ICJNAOJPUTYWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-benzofuran
• IUPAC Traditional name: 3-bromo-1-benzofuran
• Synonyms: 3-Bromo-1-benzofuran; 3-Bromo-1-benzofuran; 3-Bromobenzo[b]furan 97%

Database IDs

• CAS Number: 59214-70-9
• MDL Number: MFCD01029425
• PubChem SID: 162047662
• PubChem CID: 640589

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9011219
• LogD (pH = 7.4): 2.9011219
• Log P: 2.9011219
• Molar Refractivity: 42.5219 cm^3
• Polarizability: 17.434618 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40°C; 39 - 40 °C; 39-40°C
• Boiling Point: 110°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: Harmful/Irritant/Light Sensitive/Store at -20°C/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%