1-(1H-imidazol-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 135518
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: CC(C)(C)C(=O)n1ccnc1
• Canonical SMILES: O=C(C(C)(C)C)n1cncc1
• InChI: InChI=1S/C8H12N2O/c1-8(2,3)7(11)10-5-4-9-6-10/h4-6H,1-3H3
• InChIKey: BJUOCCZDOGJHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(imidazol-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(Trimethylacetyl)imidazole; 1-(2,2-Dimethyl-propionyl)-1H-imidazole; 1-Pivaloyl-1H-imidazol; 1-(三甲基乙酰基)咪唑

Database IDs

• CAS Number: 4195-19-1
• MDL Number: MFCD07784427
• PubChem SID: 24884471; 162229792
• PubChem CID: 545333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97337043
• LogD (pH = 7.4): 0.97411186
• Log P: 0.97412133
• Molar Refractivity: 41.9855 cm^3
• Polarizability: 16.400522 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 47-52 °C(lit.); 54-55°C
• Flash Point: 101 °C; 213.8 °F

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H12N2O