2-(diethylamino)acetonitrile

• ChemBase ID: 150200
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: CCN(CC)CC#N
• Canonical SMILES: CCN(CC#N)CC
• InChI: InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3
• InChIKey: LVPZSMIBSMMLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)acetonitrile
• IUPAC Traditional name: acetonitrile, (diethylamino)-
• Synonyms: 2-(Diethylamino)acetonitrile; 二乙氨基乙腈

Database IDs

• CAS Number: 3010-02-4
• EC Number: 221-130-6
• MDL Number: MFCD00001891
• PubChem SID: 162244361
• PubChem CID: 44983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11708975
• LogD (pH = 7.4): 0.42569655
• Log P: 0.43971756
• Molar Refractivity: 34.5492 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 0.866 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)
• Vapor Pressure: 760 mmHg ( 170 °C)

Safety Information

• RTECS: AL8575000
• European Hazard Symbols: Toxic (T)
• UN Number: 3275
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-23/24/25-41
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H318-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3275 6.1/PG 2

Product Information

• Purity: 95%
• Impurities: <3% water
• Linear Formula: (C2H5)2NCH2CN

DETAILS

Sigma Aldrich - D86108

Packaging
100 mL in glass bottle