2-(3,4-dimethylphenyl)acetonitrile

• ChemBase ID: 52406
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: c1(cc(c(cc1)C)C)CC#N
• Canonical SMILES: N#CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H11N/c1-8-3-4-10(5-6-11)7-9(8)2/h3-4,7H,5H2,1-2H3
• InChIKey: XNSHCUIBMZSUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)acetonitrile
• Synonyms: 3,4-Dimethylphenylacetonitrile

Database IDs

• CAS Number: 3020-06-2
• MDL Number: MFCD00019829
• PubChem SID: 162057169
• PubChem CID: 76401

CALCULATED PROPERTIES

• Acid pKa: 14.674712
• 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: 17.40007 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86°C/1mm
• Density: 0.99

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false