2,2-diethoxypropanenitrile

• ChemBase ID: 80220
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N#CC(C)(OCC)OCC
• Canonical SMILES: CCOC(C#N)(OCC)C
• InChI: InChI=1S/C7H13NO2/c1-4-9-7(3,6-8)10-5-2/h4-5H2,1-3H3
• InChIKey: QPFCLGADWIWYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethoxypropanenitrile
• IUPAC Traditional name: 2,2-diethoxypropanenitrile
• Synonyms: 2,2-Diethoxypropionitrile; 2,2'-Diethoxypropanenitrile; 2,2-二乙氧基丙腈

Database IDs

• CAS Number: 56011-12-2
• MDL Number: MFCD00209573
• PubChem SID: 24861691; 162067340
• PubChem CID: 566609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2054412
• LogD (pH = 7.4): 1.2054412
• Log P: 1.2054412
• Molar Refractivity: 38.5267 cm^3
• Polarizability: 14.872867 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/20 mmHg(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 0.918 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.398(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3C(OC2H5)2CN

DETAILS

Sigma Aldrich - 349615

Packaging
1, 10 g in glass bottle