2-(2,4,6-trimethylphenyl)acetonitrile

• ChemBase ID: 52562
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: c1(c(cc(cc1C)C)C)CC#N
• Canonical SMILES: N#CCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
• InChIKey: SDKQOGSGNPGPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2,4,6-trimethylphenyl)acetonitrile
• Synonyms: 2,4,6-Trimethylphenylacetonitrile; Mesitylacetonitrile; 2,4,6-Trimethylphenylacetonitrile; 2,4,6-TRIMETHYLBENZYL CYANIDE; 2-(2,4,6-trimethylphenyl)acetonitrile; 2,4,6-Trimethylphenylacetonitrile; 2,4,6-Trimethylbenzyl cyanide; Mesitylacetonitrile; 2,4,6-三甲基氰苄; 2,4,6-三甲基苯乙腈; 异亚丙基丙酮乙腈

Database IDs

• CAS Number: 34688-71-6
• EC Number: 252-151-9
• MDL Number: MFCD00013815
• Beilstein Number: 1942677
• PubChem SID: 24879390; 162057325
• PubChem CID: 520698

CALCULATED PROPERTIES

• Acid pKa: 14.616474
• 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: 19.166716 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C; 76-80 °C(lit.); 77-80°C; 79-80°C
• Boiling Point: 120°C/1mm
• Hydrophobicity(logP): 2.961

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 22-26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: (CH3)3C6H2CH2CN

DETAILS

MP Biomedicals - 05221580

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 554308

Packaging
1, 5 g in glass bottle