2-(4-bromophenyl)-2-methylpropanenitrile

• ChemBase ID: 92695
• Molecular Formular: C10H10BrN
• Molecular Mass: 224.0971
• Monoisotopic Mass: 222.99966133
• SMILES: N#CC(c1ccc(cc1)Br)(C)C
• Canonical SMILES: N#CC(c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H10BrN/c1-10(2,7-12)8-3-5-9(11)6-4-8/h3-6H,1-2H3
• InChIKey: DABJLFKRJWUXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(4-bromophenyl)-2-methylpropanenitrile
• Synonyms: 2-(4-Bromophenyl)-2-methylpropanenitrile 98%; 2-(4-bromophenyl)-2-methylpropanenitrile

Database IDs

• CAS Number: 101184-73-0
• MDL Number: MFCD02684219
• PubChem SID: 162079393
• PubChem CID: 10443591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5366962
• LogD (pH = 7.4): 3.5366962
• Log P: 3.5366962
• Molar Refractivity: 53.0432 cm^3
• Polarizability: 20.270077 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C
• Hydrophobicity(logP): 3.135

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 97%