3-(2-ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile

• ChemBase ID: 140035
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: CCc1nc(cn1CCC#N)C
• Canonical SMILES: N#CCCn1cc(nc1CC)C
• InChI: InChI=1S/C9H13N3/c1-3-9-11-8(2)7-12(9)6-4-5-10/h7H,3-4,6H2,1-2H3
• InChIKey: UIDDPPKZYZTEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-ethyl-4-methylimidazol-1-yl)propanenitrile
• Synonyms: 2-Ethyl-4-methyl-1H-imidazole-1-propanenitrile; 2-ethyl-4-methyl-1h-imidazole-1-propanenitrile; 1-氰乙基-2-乙基-4-甲基咪唑

Database IDs

• CAS Number: 23996-25-0
• EC Number: 245-975-5
• MDL Number: MFCD00051492
• PubChem SID: 162234280; 24883296
• PubChem CID: 90327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4639659
• LogD (pH = 7.4): 0.64209056
• Log P: 0.8063675
• Molar Refractivity: 47.3319 cm^3
• Polarizability: 17.877335 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245-246 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.950 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5070(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-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 2810 6.1/PG 3

Product Information

• Purity: 85%; 98%
• Empirical Formula (Hill Notation): C9H13N3

DETAILS

Sigma Aldrich - 643793

Packaging
25 g in glass bottle