3-ethoxyprop-2-enenitrile

• ChemBase ID: 89156
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: N#C/C=C/OCC
• Canonical SMILES: CCO/C=C/C#N
• InChI: InChI=1S/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3
• InChIKey: HUPVIAINOSTNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxyprop-2-enenitrile; (2E)-3-ethoxyprop-2-enenitrile
• IUPAC Traditional name: acrylonitrile, 3-ethoxy-
• Synonyms: 3-Ethoxyprop-2-enenitrile; 3-Ethoxyacrylonitrile; 3-Ethoxyacrylonitrile, mixture of cis and trans; 3-乙氧基丙烯腈，顺反式异构体混合物

Database IDs

• CAS Number: 61310-53-0
• EC Number: 262-706-7
• MDL Number: MFCD00010193
• PubChem SID: 162076040; 24855989
• PubChem CID: 5324714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6367857
• LogD (pH = 7.4): 0.6367857
• Log P: 0.6367857
• Molar Refractivity: 27.7482 cm^3
• Polarizability: 10.236869 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91 °C/19 mmHg(lit.); 90-91°C/19mm
• Flash Point: 179.6 °F; 82 °C; 82°C
• Density: 0.944; 0.944 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Lachrymatory
• RTECS: AT6475000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C2H5OCH=CHCN

DETAILS

Apollo Scientific Ltd - OR46505

Mixture of cis/trans isomers. (Cylinder)

Sigma Aldrich - 263699

Packaging
25, 100 mL in glass bottle