4-(4-fluorophenyl)-1H-imidazole

• ChemBase ID: 141594
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: c1cc(ccc1c1c[nH]cn1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc[nH]c1
• InChI: InChI=1S/C9H7FN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
• InChIKey: QYDAFWKRBZYBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1H-imidazole; 5-(4-fluorophenyl)-1H-imidazole
• IUPAC Traditional name: 4-(4-fluorophenyl)-1H-imidazole; 4-(4-fluorophenyl)-3H-imidazole
• Synonyms: 5-(4-Fluorophenyl)-3H-imidazole; 4-(4-Fluorophenyl)-1H-imidazole; 4-(4-fluorophenyl)-1H-imidazole; 5-(4-氟苯基)-3H-咪唑; 4-(4-氟苯基)-1H-咪唑

Database IDs

• CAS Number: 65020-70-4
• MDL Number: MFCD00297041
• PubChem SID: 162235828
• PubChem CID: 657876

CALCULATED PROPERTIES

• Acid pKa: 12.356981
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0527838
• LogD (pH = 7.4): 1.5146464
• Log P: 1.5647042
• Molar Refractivity: 44.2429 cm^3
• Polarizability: 17.728737 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-129 °C; 124-129°C; 16 - 18°C
• Hydrophobicity(logP): 2.233

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26; 26-36/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H302-H318
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H7FN2

DETAILS

Sigma Aldrich - 687065

Packaging
5 g in glass bottle