3-ethoxybenzonitrile

• ChemBase ID: 52424
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#N)c1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)C#N
• InChI: InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3
• InChIKey: PFNAUBYHTWDKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxybenzonitrile
• IUPAC Traditional name: 3-ethoxybenzonitrile
• Synonyms: 3-Ethoxybenzonitrile; 3-Ethoxybenzonitrile; 3-乙氧基苯甲腈

Database IDs

• CAS Number: 25117-75-3
• EC Number: 246-632-2
• MDL Number: MFCD00001805
• PubChem SID: 24857118; 162057187
• PubChem CID: 91283

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: 16.517109 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 241-244 °C(lit.); 241-244°C; 241-244°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.047; 1.047 g/mL at 25 °C(lit.); 1.05
• Refractive Index: 1.529; n20/D 1.529(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• 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: 36; 9-23-26-36/37
• 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%; 96%; 98%
• Linear Formula: C2H5OC6H4CN