4-(4-bromophenyl)-4-oxobutanenitrile

• ChemBase ID: 239600
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: N#CCCC(=O)c1ccc(cc1)Br
• Canonical SMILES: N#CCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H8BrNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
• InChIKey: UYGZSAQXYMVSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-4-oxobutanenitrile
• IUPAC Traditional name: 4-(4-bromophenyl)-4-oxobutanenitrile
• Synonyms: 4-(4-bromophenyl)-4-oxobutanenitrile

Database IDs

• MDL Number: MFCD02260543
• PubChem SID: 164295510
• PubChem CID: 13496887

CALCULATED PROPERTIES

• Acid pKa: 14.466656
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1824577
• LogD (pH = 7.4): 2.1824574
• Log P: 2.1824577
• Molar Refractivity: 53.9562 cm^3
• Polarizability: 20.4076 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%