5-(2-bromophenyl)furan-2-carbonitrile

• ChemBase ID: 57977
• Molecular Formular: C11H6BrNO
• Molecular Mass: 248.07544
• Monoisotopic Mass: 246.96327582
• SMILES: c1(oc(cc1)C#N)c1c(cccc1)Br
• Canonical SMILES: N#Cc1ccc(o1)c1ccccc1Br
• InChI: InChI=1S/C11H6BrNO/c12-10-4-2-1-3-9(10)11-6-5-8(7-13)14-11/h1-6H
• InChIKey: HQTHDRHNTTXCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromophenyl)furan-2-carbonitrile
• IUPAC Traditional name: 5-(2-bromophenyl)furan-2-carbonitrile
• Synonyms: 5-(2-Bromophenyl)-2-furonitrile

Database IDs

• MDL Number: MFCD07360126
• PubChem SID: 162062740
• PubChem CID: 2987161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2255678
• LogD (pH = 7.4): 3.2255678
• Log P: 3.2255678
• Molar Refractivity: 56.807 cm^3
• Polarizability: 22.695807 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false