4-ethoxybenzonitrile

• ChemBase ID: 52112
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C#N
• InChI: InChI=1S/C9H9NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
• InChIKey: PJRLUGQMEZZDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzonitrile
• IUPAC Traditional name: benzonitrile, 4-ethoxy-
• Synonyms: 4-Ethoxybenzonitrile; 4-Ethoxybenzonitrile; 4-乙氧基苯甲腈

Database IDs

• CAS Number: 25117-74-2
• MDL Number: MFCD00001819
• Beilstein Number: 2613602
• PubChem SID: 162056875
• PubChem CID: 141176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0284786
• LogD (pH = 7.4): 2.0284786
• Log P: 2.0284786
• Molar Refractivity: 42.9914 cm^3
• Polarizability: 16.516298 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 62-64°C
• Boiling Point: 258°C; 258°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: 98%; 99%