2-(2-methylphenyl)acetonitrile

• ChemBase ID: 180222
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: N#CCc1c(C)cccc1
• Canonical SMILES: N#CCc1ccccc1C
• InChI: InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
• InChIKey: WMGVPDQNPUQRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-methylbenzyl cyanide
• Synonyms: 2-methylbenzyl cyanide; 2-Methylbenzyl cyanide; 2-Methylphenylacetonitrile; o-Tolylacetonitrile; 2-(o-Tolyl)acetonitrile; 邻甲苯基乙腈

Database IDs

• CAS Number: 22364-68-7
• EC Number: 244-937-5
• MDL Number: MFCD00001904
• Beilstein Number: 907182
• PubChem SID: 164236132
• PubChem CID: 31155

CALCULATED PROPERTIES

• Acid pKa: 14.39731
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1823645
• LogD (pH = 7.4): 2.1823642
• Log P: 2.1823645
• Molar Refractivity: 41.3861 cm^3
• Polarizability: 15.634337 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 211-213°C
• Flash Point: >110°C(230°F)
• Density: 1.010
• Refractive Index: 1.5275

Safety Information

• RTECS: AM2290000
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 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%; 98%; 98+%