2-(4-ethylphenyl)acetonitrile

• ChemBase ID: 7925
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: c1c(ccc(c1)CC#N)CC
• Canonical SMILES: CCc1ccc(cc1)CC#N
• InChI: InChI=1S/C10H11N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7H2,1H3
• InChIKey: NCPKDFDQDZMXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-ethylphenyl)acetonitrile
• Synonyms: 4-Ethylbenzyl cyanide; 4-Ethylphenylacetonitrile; 4-Ethylphenylacetonitrile; 4-乙基苯乙腈

Database IDs

• CAS Number: 51632-28-1
• EC Number: 000-000-0
• MDL Number: MFCD00040893
• Beilstein Number: 2613187
• PubChem SID: 160971232
• PubChem CID: 142867

CALCULATED PROPERTIES

• Acid pKa: 14.466531
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.626933
• LogD (pH = 7.4): 2.626933
• Log P: 2.626933
• Molar Refractivity: 45.9871 cm^3
• Polarizability: 17.479794 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/1mm; 110°C/1mm
• Density: 0.97; 0.970
• Refractive Index: 1.5164

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• 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: 97%; 98%