2-(3,5-dimethylphenyl)acetonitrile

• ChemBase ID: 52407
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: c1(cc(cc(c1)C)C)CC#N
• Canonical SMILES: N#CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3
• InChIKey: LMUKNQSVBFEUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)acetonitrile
• Synonyms: 3,5-Dimethylphenylacetonitrile; 2-(3,5-dimethylphenyl)acetonitrile; 3,5-Dimethylbenzyl cyanide; 3,5-Dimethylphenylacetonitrile; 3,5-二甲基苯基乙腈

Database IDs

• CAS Number: 39101-54-7
• EC Number: 254-292-1
• MDL Number: MFCD00060304
• Beilstein Number: 2573956
• PubChem SID: 162057170
• PubChem CID: 123481

CALCULATED PROPERTIES

• Acid pKa: 14.71752
• 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: 17.4002 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44°C; 42-45°C
• Boiling Point: 170°C/20mm
• Hydrophobicity(logP): 2.562

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 99%