5-(4-bromophenyl)furan-2-carbonitrile

• ChemBase ID: 297525
• Molecular Formular: C11H6BrNO
• Molecular Mass: 248.07544
• Monoisotopic Mass: 246.96327582
• SMILES: c1cc(ccc1c1ccc(o1)C#N)Br
• Canonical SMILES: N#Cc1ccc(o1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H6BrNO/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6H
• InChIKey: GJJXDBAOTCRRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)furan-2-carbonitrile
• IUPAC Traditional name: 5-(4-bromophenyl)furan-2-carbonitrile
• Synonyms: 5-(4-Bromophenyl)-2-cyanofuran; 5-(4-Bromophenyl)furan-2-carbonitrile; 5-(4-溴苯基)呋喃-2-腈

Database IDs

• CAS Number: 57667-10-4
• MDL Number: MFCD02256039
• PubChem SID: 180683056
• PubChem CID: 4625493

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: 22.690813 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%