2-butyl-5-nitro-1-benzofuran

• ChemBase ID: 163460
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(ccc2c(c1)cc(o2)CCCC)[N+](=O)[O-]
• Canonical SMILES: CCCCc1cc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C12H13NO3/c1-2-3-4-11-8-9-7-10(13(14)15)5-6-12(9)16-11/h5-8H,2-4H2,1H3
• InChIKey: XGAJABPTUOLUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-nitro-1-benzofuran
• IUPAC Traditional name: 2-butyl-5-nitro-1-benzofuran
• Synonyms: 2-n-Butyl-5-nitrobenzofuran; 2-Butyl-5-nitrobenzofuran

Database IDs

• CAS Number: 133238-87-6
• PubChem SID: 162257595
• PubChem CID: 9837358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6835744
• LogD (pH = 7.4): 3.6835744
• Log P: 3.6835744
• Molar Refractivity: 60.0953 cm^3
• Polarizability: 23.848982 Å^3
• Polar Surface Area: 56.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Bright Yellow Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B693475

Dronedarone intermediate.