1-(4-methoxyphenyl)-1H-imidazole

• ChemBase ID: 9417
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1(c2ccc(cc2)OC)ccnc1
• Canonical SMILES: COc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3
• InChIKey: XNLOIFUGGCCEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)imidazole
• Synonyms: 1-(4-Methoxyphenyl)imidazole; 4-(1-Imidazolyl)anisole; 1-(4-Methoxyphenyl)imidazole; 1-(4-Methoxyphenyl)-1H-imidazole; 1-(4-methoxyphenyl)-1h-imidazole; 1-(4-甲氧基苯基)-1H-咪唑

Database IDs

• CAS Number: 10040-95-6
• MDL Number: MFCD00060492
• PubChem SID: 160972724; 24869371
• PubChem CID: 82328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1034045
• LogD (pH = 7.4): 1.5461913
• Log P: 1.578739
• Molar Refractivity: 60.4696 cm^3
• Polarizability: 19.936247 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-67 °C(lit.); 64-66°C; 64-67°C
• Boiling Point: 120 °C/0.1 mmHg(lit.); 120°C/0.1mm; 120°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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%; 98%
• Empirical Formula (Hill Notation): C10H10N2O

DETAILS

Sigma Aldrich - 457612

Packaging
1 g in glass bottle