2-(4-bromophenyl)-3-methylbutanenitrile

• ChemBase ID: 248789
• Molecular Formular: C11H12BrN
• Molecular Mass: 238.12368
• Monoisotopic Mass: 237.01531139
• SMILES: N#CC(c1ccc(cc1)Br)C(C)C
• Canonical SMILES: CC(C(c1ccc(cc1)Br)C#N)C
• InChI: InChI=1S/C11H12BrN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3
• InChIKey: HVKBRQVNADDWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-3-methylbutanenitrile
• IUPAC Traditional name: 2-(4-bromophenyl)-3-methylbutanenitrile
• Synonyms: 2-(4-bromophenyl)-3-methylbutanenitrile

Database IDs

• MDL Number: MFCD11592218
• PubChem SID: 164304699
• PubChem CID: 13059055

CALCULATED PROPERTIES

• Acid pKa: 15.68998
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7122695
• LogD (pH = 7.4): 3.7122695
• Log P: 3.7122695
• Molar Refractivity: 57.6918 cm^3
• Polarizability: 22.094807 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.664

Product Information

• Purity: 95%