2-bromo-3-(4-methylphenyl)propanenitrile

• ChemBase ID: 247065
• Molecular Formular: C10H10BrN
• Molecular Mass: 224.0971
• Monoisotopic Mass: 222.99966133
• SMILES: N#CC(Cc1ccc(cc1)C)Br
• Canonical SMILES: BrC(Cc1ccc(cc1)C)C#N
• InChI: InChI=1S/C10H10BrN/c1-8-2-4-9(5-3-8)6-10(11)7-12/h2-5,10H,6H2,1H3
• InChIKey: LWIBRNSEZYUOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(4-methylphenyl)propanenitrile
• IUPAC Traditional name: 2-bromo-3-(4-methylphenyl)propanenitrile
• Synonyms: 2-bromo-3-(4-methylphenyl)propanenitrile

Database IDs

• CAS Number: 62448-29-7
• MDL Number: MFCD06655384
• PubChem SID: 164302975
• PubChem CID: 4962003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2959542
• LogD (pH = 7.4): 3.2959542
• Log P: 3.2959542
• Molar Refractivity: 53.5138 cm^3
• Polarizability: 20.117147 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%