3-(2-cyanoethoxy)propanenitrile

• ChemBase ID: 109452
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: N#CCCOCCC#N
• Canonical SMILES: N#CCCOCCC#N
• InChI: InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
• InChIKey: BCGCCTGNWPKXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyanoethoxy)propanenitrile
• IUPAC Traditional name: propanenitrile, 3,3'-oxybis-
• Synonyms: β-CYANOETHYL ETHER; 2,2′-Dicyanodiethyl ether; 3,3′-Oxydipropionitrile; Bis(2-cyanoethyl) ether; 2-Cyanoethyl ether; 3,3′-Oxydipropionitrile; 2-Cyanoethyl ether; Bis(2-cyanoethyl) ether; 3-(2-cyanoethoxy)propanenitrile; 2,2′-二氰基二乙醚; 3,3'-氧二丙腈; 双(2-氰乙基)醚; 2-氰基乙醚; 3,3'-氧二丙腈; 双(2-氰乙基)醚

Database IDs

• CAS Number: 1656-48-0
• EC Number: 216-750-9
• MDL Number: MFCD00001960
• Beilstein Number: 1746454
• PubChem SID: 24893132; 162096291
• PubChem CID: 15452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32956076
• LogD (pH = 7.4): -0.32956076
• Log P: -0.32956076
• Molar Refractivity: 32.5391 cm^3
• Polarizability: 12.196521 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Boiling Point: 110-112 °C/0.5 mmHg(lit.); 119-121°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.043; 1.043 g/mL at 25 °C(lit.)
• Refractive Index: 1.4400; n20/D 1.441; n20/D 1.441(lit.)
• Hydrophobicity(logP): -0.757

Safety Information

• RTECS: UG4200000
• European Hazard Symbols: X
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: O(CH2CH2CN)2

DETAILS

MP Biomedicals - 05211110

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C91204

Packaging
25, 100 g in glass bottle