2-undecyl-1H-imidazole

• ChemBase ID: 137450
• Molecular Formular: C14H26N2
• Molecular Mass: 222.36964
• Monoisotopic Mass: 222.20959884
• SMILES: CCCCCCCCCCCc1[nH]ccn1
• Canonical SMILES: CCCCCCCCCCCc1[nH]ccn1
• InChI: InChI=1S/C14H26N2/c1-2-3-4-5-6-7-8-9-10-11-14-15-12-13-16-14/h12-13H,2-11H2,1H3,(H,15,16)
• InChIKey: LLEASVZEQBICSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-undecyl-1H-imidazole
• IUPAC Traditional name: 2-undecyl-1H-imidazole
• Synonyms: 2-Undecylimidazole; 2-undecyl-1h-imidazole; 2-十一烷基咪唑

Database IDs

• CAS Number: 16731-68-3
• EC Number: 240-796-9
• MDL Number: MFCD00038694
• PubChem SID: 162231712; 24865650
• PubChem CID: 85582

CALCULATED PROPERTIES

• Acid pKa: 13.768535
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6648405
• LogD (pH = 7.4): 4.4289227
• Log P: 4.6794944
• Molar Refractivity: 69.4894 cm^3
• Polarizability: 27.347408 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-74 °C (dec.)(lit.)
• Boiling Point: 215 °C/20 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C14H26N2