2,2-diethoxyacetonitrile

• ChemBase ID: 147036
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: CCOC(C#N)OCC
• Canonical SMILES: CCOC(C#N)OCC
• InChI: InChI=1S/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3
• InChIKey: UDELMRIGXNCYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethoxyacetonitrile
• IUPAC Traditional name: 2,2-diethoxyacetonitrile
• Synonyms: Diethoxyacetonitrile; 2,2-diethoxyacetonitrile; 二乙氧基乙腈

Database IDs

• CAS Number: 6136-93-2
• EC Number: 228-111-1
• MDL Number: MFCD00043982
• PubChem SID: 24863070; 162241228
• PubChem CID: 80223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72848433
• LogD (pH = 7.4): 0.72848433
• Log P: 0.72848433
• Molar Refractivity: 33.5232 cm^3
• Polarizability: 13.042953 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19--18 °C(lit.)
• Boiling Point: 167.7 °C/773 mmHg(lit.)
• Flash Point: 120.2 °F; 49 °C
• Density: 0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4(lit.)
• Hydrophobicity(logP): -0.224

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-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: 95%; 95+%; 97%
• Linear Formula: (C2H5O)2CHCN

DETAILS

Sigma Aldrich - 370460

Packaging
5, 25 g in glass bottle