1,3-bis(propan-2-yl)-1H-imidazol-3-ium chloride

• ChemBase ID: 142801
• Molecular Formular: C9H17ClN2
• Molecular Mass: 188.69768
• Monoisotopic Mass: 188.10802623
• SMILES: CC(C)n1cc[n+](c1)C(C)C.[Cl-]
• Canonical SMILES: CC(n1cc[n+](c1)C(C)C)C.[Cl-]
• InChI: InChI=1S/C9H17N2.ClH/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
• InChIKey: DOFXKPAOJLLPII-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1,3-diisopropylimidazol-1-ium chloride
• Synonyms: N,N′-(Isopropyl)imidazolium chloride; 1,3-Diisopropylimidazolium chloride; N,N′-(异丙基)氯化咪唑鎓; 1,3-二异丙基咪唑氯

Database IDs

• CAS Number: 139143-09-2
• MDL Number: MFCD03840577
• PubChem SID: 162237027; 24884209
• PubChem CID: 11229242

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.9231105
• LogD (pH = 7.4): -1.9231105
• Log P: -1.9231105
• Molar Refractivity: 47.1875 cm^3
• Polarizability: 18.286581 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186 °C; 182-186°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 97+%
• Empirical Formula (Hill Notation): C9H17ClN2

DETAILS

Sigma Aldrich - 656577

Packaging
1, 5 g in glass bottle