3-(ethylamino)propanenitrile

• ChemBase ID: 24412
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: N#CCCNCC
• Canonical SMILES: CCNCCC#N
• InChI: InChI=1S/C5H10N2/c1-2-7-5-3-4-6/h7H,2-3,5H2,1H3
• InChIKey: RUVUQOOKKGVDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)propanenitrile
• IUPAC Traditional name: 3-(ethylamino)propanenitrile
• Synonyms: 3-(Ethylamino)propionitrile; 3-(Ethylamino)propanenitrile; 3-乙胺基丙腈

Database IDs

• CAS Number: 21539-47-9
• MDL Number: MFCD00087227
• PubChem SID: 24871295; 160987719
• PubChem CID: 248961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.523192
• LogD (pH = 7.4): -0.78917766
• Log P: -0.0631256
• Molar Refractivity: 29.2053 cm^3
• Polarizability: 11.307113 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.883 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433(lit.)
• Hydrophobicity(logP): -0.188

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: C2H5NHCH2CH2CN

DETAILS

Sigma Aldrich - 476714

Packaging
5 mL in glass bottle