2-(pentamethylphenyl)acetonitrile

• ChemBase ID: 52526
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: C(#N)Cc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: N#CCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C13H17N/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H2,1-5H3
• InChIKey: FJHYQRAQLGAUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentamethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(pentamethylphenyl)acetonitrile
• Synonyms: Pentamethylphenylacetonitrile; 2,3,4,5,6-Pentamethylbenzyl cyanide; Pentamethylphenylacetonitrile; 五甲基苯乙腈

Database IDs

• CAS Number: 34688-70-5
• MDL Number: MFCD00045622
• Beilstein Number: 2049073
• PubChem SID: 162057289
• PubChem CID: 141915

CALCULATED PROPERTIES

• Acid pKa: 14.947092
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.23605
• LogD (pH = 7.4): 4.23605
• Log P: 4.23605
• Molar Refractivity: 61.5509 cm^3
• Polarizability: 22.697855 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; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 99%