4-bromo-3-oxo-2-phenylbutanenitrile

• ChemBase ID: 241465
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: C(C#N)(C(=O)CBr)c1ccccc1
• Canonical SMILES: BrCC(=O)C(c1ccccc1)C#N
• InChI: InChI=1S/C10H8BrNO/c11-6-10(13)9(7-12)8-4-2-1-3-5-8/h1-5,9H,6H2
• InChIKey: SOGLZSJNZSEDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-oxo-2-phenylbutanenitrile
• IUPAC Traditional name: 4-bromo-3-oxo-2-phenylbutanenitrile
• Synonyms: 4-bromo-3-oxo-2-phenylbutanenitrile

Database IDs

• MDL Number: MFCD06364984
• PubChem SID: 164297375
• PubChem CID: 4961608

CALCULATED PROPERTIES

• Acid pKa: 9.438922
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4560366
• LogD (pH = 7.4): 2.4521375
• Log P: 2.4560864
• Molar Refractivity: 53.9244 cm^3
• Polarizability: 20.335608 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%