3-ethoxypropanenitrile

• ChemBase ID: 85583
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CCCOCC
• Canonical SMILES: CCOCCC#N
• InChI: InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3
• InChIKey: DCWQZPJHHVLHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxypropanenitrile
• IUPAC Traditional name: 3-ethoxy-propionitrile
• Synonyms: 3-Ethoxypropionitrile; 3-ethoxypropanenitrile; 3-乙氧基丙腈

Database IDs

• CAS Number: 2141-62-0
• EC Number: 218-393-4
• MDL Number: MFCD00001959
• Beilstein Number: 741924
• PubChem SID: 162072699
• PubChem CID: 16501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2543023
• LogD (pH = 7.4): 0.2543023
• Log P: 0.2543023
• Molar Refractivity: 27.5244 cm^3
• Polarizability: 10.482579 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171-173°C
• Flash Point: 63°C(145°F)
• Density: 0.911
• Refractive Index: 1.4060

Safety Information

• RTECS: TZ4680000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 99%
• Linear Formula: C2H5OCH2CH2CN