2-(2,4,5-trimethylphenyl)acetonitrile

• ChemBase ID: 52561
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: c1(c(cc(c(c1)C)C)C)CC#N
• Canonical SMILES: N#CCc1cc(C)c(cc1C)C
• InChI: InChI=1S/C11H13N/c1-8-6-10(3)11(4-5-12)7-9(8)2/h6-7H,4H2,1-3H3
• InChIKey: MSZOPWWSWGLPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2,4,5-trimethylphenyl)acetonitrile
• Synonyms: 2,4,5-Trimethylphenylacetonitrile

Database IDs

• CAS Number: 75279-58-2
• MDL Number: MFCD00060692
• PubChem SID: 162057324
• PubChem CID: 144727

CALCULATED PROPERTIES

• Acid pKa: 14.722314
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.209207
• LogD (pH = 7.4): 3.209207
• Log P: 3.209207
• Molar Refractivity: 51.4685 cm^3
• Polarizability: 19.166046 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C
• Boiling Point: 95°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%