2-[4-(bromomethyl)phenyl]-2-methylpropanenitrile

• ChemBase ID: 294694
• Molecular Formular: C11H12BrN
• Molecular Mass: 238.12368
• Monoisotopic Mass: 237.01531139
• SMILES: CC(C)(C#N)c1ccc(CBr)cc1
• Canonical SMILES: BrCc1ccc(cc1)C(C#N)(C)C
• InChI: InChI=1S/C11H12BrN/c1-11(2,8-13)10-5-3-9(7-12)4-6-10/h3-6H,7H2,1-2H3
• InChIKey: VSTXAWAMUHWZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[4-(bromomethyl)phenyl]-2-methylpropanenitrile
• Synonyms: 2-(4-(Bromomethyl)phenyl)-2-methylpropanenitrile

Database IDs

• CAS Number: 1201643-73-3
• MDL Number: MFCD20184913
• PubChem SID: 180680225
• PubChem CID: 58412327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.540681
• LogD (pH = 7.4): 3.540681
• Log P: 3.540681
• Molar Refractivity: 58.2708 cm^3
• Polarizability: 21.999075 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%