2-(2,4-dimethylphenyl)acetonitrile

• ChemBase ID: 52403
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: c1(c(cc(cc1)C)C)CC#N
• Canonical SMILES: N#CCc1ccc(cc1C)C
• InChI: InChI=1S/C10H11N/c1-8-3-4-10(5-6-11)9(2)7-8/h3-4,7H,5H2,1-2H3
• InChIKey: OOWISQLTVOZJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)acetonitrile
• Synonyms: 2,4-Dimethylphenylacetonitrile

Database IDs

• CAS Number: 68429-53-8
• MDL Number: MFCD00060298
• PubChem SID: 162057166
• PubChem CID: 144303

CALCULATED PROPERTIES

• Acid pKa: 14.552268
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6957858
• LogD (pH = 7.4): 2.6957858
• Log P: 2.6957858
• Molar Refractivity: 46.4273 cm^3
• Polarizability: 17.40039 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/1mm
• Density: 0.99

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%