4-ethylbenzonitrile

• ChemBase ID: 150249
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: CCc1ccc(cc1)C#N
• Canonical SMILES: CCc1ccc(cc1)C#N
• InChI: InChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H3
• InChIKey: SXFFMFAQNAFSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzonitrile
• IUPAC Traditional name: 4-ethylbenzonitrile
• Synonyms: 4-ethylbenzonitrile; 4-Ethylbenzonitrile; 4-乙基苯甲腈

Database IDs

• CAS Number: 25309-65-3; 25309-65-3
• EC Number: 246-811-5
• MDL Number: MFCD00016383
• Beilstein Number: 2040912
• PubChem SID: 24874640; 162244410
• PubChem CID: 91393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.787332
• LogD (pH = 7.4): 2.787332
• Log P: 2.787332
• Molar Refractivity: 41.4218 cm^3
• Polarizability: 15.789525 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Boiling Point: 237 °C(lit.); 237°C
• Flash Point: 206.6 °F; 97 °C; 97°C(206°F)
• Density: 0.956; 0.956 g/mL at 25 °C(lit.)
• Refractive Index: 1.5260; n20/D 1.527(lit.)
• Hydrophobicity(logP): 2.603

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 98%
• Linear Formula: C2H5C6H4CN

DETAILS

Sigma Aldrich - 527726

Packaging
1 mL in glass bottle