1-butyl-1H-imidazole

• ChemBase ID: 58826
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: n1cn(cc1)CCCC
• Canonical SMILES: CCCCn1cncc1
• InChI: InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3
• InChIKey: MCMFEZDRQOJKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1H-imidazole
• IUPAC Traditional name: 1-butylimidazole
• Synonyms: 1-Butyl-1H-imidazole; 1-(n-Butyl)imidazole; 1-Butyl-1H-imidazole; 1-Butylimidazole; Butylimidazole; N-Butyl-1H-imidazole; N-Butylimidazole; NSC 158165; 1-Butylimidazole; 1-Butylimidazole; N-正丁基咪唑; 1-丁基咪唑

Database IDs

• CAS Number: 4316-42-1
• EC Number: 224-335-9
• MDL Number: MFCD00042753
• Beilstein Number: 109499
• PubChem SID: 162063589; 24861574
• PubChem CID: 61347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8694749
• LogD (pH = 7.4): 1.3336389
• Log P: 1.4023509
• Molar Refractivity: 37.7831 cm^3
• Polarizability: 14.426957 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colorless Oil
• Boiling Point: 114-116 °C/12 mmHg(lit.); 257°C; 257°C
• Flash Point: 113 °C; 145°C(293°F); 235.4 °F
• Density: 0.945 g/mL at 25 °C(lit.); 0.948
• Refractive Index: 1.4800; n20/D 1.480(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: TOXIC
• European Hazard Symbols: Highly toxic (T+); Irritant (Xi)
• UN Number: 2690; UN2690
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26-37/38-41; 37/38-41
• Safety Statements: 26-28-36/37/39-45; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H330-H315-H335-H318
• GHS Precautionary statements: P260-P304+P340-P305+P351+P338-P320-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2690 6.1/PG 2

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H12N2

DETAILS

Sigma Aldrich - 348414

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - B692300

Used for preparation of substituted phenyl-containing imidazolium ionic liquid.

REFERENCES

• Peris, E., et al.: Coord. Chem. Rev., 248, 2239 (2004)
• Preferred ligand in a Cu(I)-catalyzed procedure for cyanation of heteroaryl bromides with potassium hexacyanoferrate(II), as an alternative to conventional routes with highly toxic metal cyanides: Synlett, 555 (2007).