1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 80687
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c2ccc(cc2)C(=O)C)cncc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3
• InChIKey: GAIQQJIMVVUTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(imidazol-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(1H-Imidazol-1-yl)phenyl]ethan-1-one; 4'-(1H-Imidazol-1-yl)acetophenone; 4'-(1-Imidazolyl)acetophenone; 4′-(Imidazol-1-yl)acetophenone; 1-(4-(1H-Imidazol-1-yl)phenyl)ethanone; 4-咪唑-1苯乙酮; 4-咪唑-1-苯乙酮

Database IDs

• CAS Number: 10041-06-2
• EC Number: 233-123-5
• MDL Number: MFCD00005282
• Beilstein Number: 608955
• PubChem SID: 24851074; 162067807
• PubChem CID: 82316

CALCULATED PROPERTIES

• Acid pKa: 16.484283
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81871986
• LogD (pH = 7.4): 1.2615091
• Log P: 1.2940578
• Molar Refractivity: 64.4092 cm^3
• Polarizability: 21.156153 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C; 108-110 °C(lit.); 114-118°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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): C11H10N2O

DETAILS

Sigma Aldrich - 183733

Packaging
5, 25 g in glass bottle