2-bromofuran-3-carbonitrile

• ChemBase ID: 76058
• Molecular Formular: C5H2BrNO
• Molecular Mass: 171.97948
• Monoisotopic Mass: 170.93197569
• SMILES: o1ccc(c1Br)C#N
• Canonical SMILES: Brc1occc1C#N
• InChI: InChI=1S/C5H2BrNO/c6-5-4(3-7)1-2-8-5/h1-2H
• InChIKey: NVOHYBBWRRHLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromofuran-3-carbonitrile
• IUPAC Traditional name: 2-bromofuran-3-carbonitrile
• Synonyms: 2-Bromofuran-3-carbonitrile; 2-Bromo-3-cyanofuran; 2-Bromo-3-furonitrile 97%

Database IDs

• CAS Number: 921939-06-2
• MDL Number: MFCD09817545
• PubChem SID: 162040976
• PubChem CID: 24229718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4386957
• LogD (pH = 7.4): 1.4386957
• Log P: 1.4386957
• Molar Refractivity: 31.6978 cm^3
• Polarizability: 12.145708 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45.5-47°C

Safety Information

• Storage Warning: Toxic