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

• ChemBase ID: 239334
• Molecular Formular: C11H12BrN
• Molecular Mass: 238.12368
• Monoisotopic Mass: 237.01531139
• SMILES: N#CC(c1c(CBr)cccc1)(C)C
• Canonical SMILES: N#CC(c1ccccc1CBr)(C)C
• InChI: InChI=1S/C11H12BrN/c1-11(2,8-13)10-6-4-3-5-9(10)7-12/h3-6H,7H2,1-2H3
• InChIKey: KQJPRRCCABIPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392057
• PubChem SID: 164295244
• PubChem CID: 67338227

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: 21.999083 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%