2-bromo-5-(2-nitroprop-1-en-1-yl)furan

• ChemBase ID: 274109
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: [N+](=O)(/C(=C/c1oc(cc1)Br)/C)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C/c1ccc(o1)Br)/C
• InChI: InChI=1S/C7H6BrNO3/c1-5(9(10)11)4-6-2-3-7(8)12-6/h2-4H,1H3
• InChIKey: NTCSJAIZGNPUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(2-nitroprop-1-en-1-yl)furan
• IUPAC Traditional name: 2-bromo-5-(2-nitroprop-1-en-1-yl)furan
• Synonyms: 2-bromo-5-(2-nitroprop-1-en-1-yl)furan

Database IDs

• MDL Number: MFCD09475611
• PubChem SID: 164330019
• PubChem CID: 16065099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7290422
• LogD (pH = 7.4): 1.7290422
• Log P: 1.7290422
• Molar Refractivity: 47.6631 cm^3
• Polarizability: 17.600763 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.567

Product Information

• Purity: 95%