2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 122902
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: c1(ncc[nH]1)C(C)C
• Canonical SMILES: CC(c1ncc[nH]1)C
• InChI: InChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8)
• InChIKey: FUOZJYASZOSONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-isopropyl-1H-imidazole
• Synonyms: 2-Isopropylimidazole; 2-isopropylimidazole; 2-isopropyl-1H-imidazole; 2-异丙基咪唑

Database IDs

• CAS Number: 36947-68-9
• EC Number: 253-286-6
• MDL Number: MFCD00014486
• Beilstein Number: 107804
• PubChem SID: 162217255; 24863271
• PubChem CID: 123457

CALCULATED PROPERTIES

• Acid pKa: 13.667928
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22032113
• LogD (pH = 7.4): 1.008583
• Log P: 1.2213626
• Molar Refractivity: 32.6549 cm^3
• Polarizability: 12.586387 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-132°C; 129 - 131°C; 129-131 °C(lit.)
• Boiling Point: 256-260 °C(lit.); 256-260°C
• Hydrophobicity(logP): 1.168

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H10N2

DETAILS

Sigma Aldrich - 373990

Packaging
100 g in glass bottle