2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile

• ChemBase ID: 162991
• Molecular Formular: C12H14BrN
• Molecular Mass: 252.15026
• Monoisotopic Mass: 251.03096145
• SMILES: c1c(cc(cc1C(C)(C)C#N)CBr)C
• Canonical SMILES: N#CC(c1cc(CBr)cc(c1)C)(C)C
• InChI: InChI=1S/C12H14BrN/c1-9-4-10(7-13)6-11(5-9)12(2,3)8-14/h4-6H,7H2,1-3H3
• InChIKey: QTVAXNLZYOIFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[3-(bromomethyl)-5-methylphenyl]-2-methylpropanenitrile
• Synonyms: 2-(3-Bromomethyl-5-methylphenyl)-2-methylpropionitrile; 3-(Bromomethyl)-α,α,5-trimethyl-benzeneacetonitrile

Database IDs

• CAS Number: 120512-36-9
• PubChem SID: 162257126
• PubChem CID: 17769386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0541024
• LogD (pH = 7.4): 4.0541024
• Log P: 4.0541024
• Molar Refractivity: 63.312 cm^3
• Polarizability: 23.752222 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate