2-ethoxybenzonitrile

• ChemBase ID: 7959
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1c(C#N)c(ccc1)OCC
• Canonical SMILES: CCOc1ccccc1C#N
• InChI: InChI=1S/C9H9NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3
• InChIKey: DXTLCLWOCYLDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxybenzonitrile
• IUPAC Traditional name: 2-ethoxybenzonitrile
• Synonyms: o-Ethoxybenzonitrile; 2-Ethoxybenzonitrile; 2-Ethoxybenzonitrile; 邻乙氧基苯腈; 2-乙氧基苯甲腈

Database IDs

• CAS Number: 6609-57-0
• MDL Number: MFCD00001789
• PubChem SID: 24857117; 160971266
• PubChem CID: 576922

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: 16.51922 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154°C/20mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.053; 1.053 g/mL at 25 °C(lit.)
• Refractive Index: 1.5320; 1.5322; n20/D 1.5322(lit.)
• Hydrophobicity(logP): 2.348

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: C2H5OC6H4CN

DETAILS

Sigma Aldrich - 283576

Packaging
1 g in glass bottle