1H-imidazole

• ChemBase ID: 89483
• Molecular Formular: C3H4N2
• Molecular Mass: 68.07726
• Monoisotopic Mass: 68.03744814
• SMILES: n1c[nH]cc1
• Canonical SMILES: c1ncc[nH]1
• InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
• InChIKey: RAXXELZNTBOGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole
• IUPAC Traditional name: Him; imidazole
• Synonyms: Glyoxalin; 1,3-Diazole; 1,3-Diaza-2,4-Cyclopentadiene; Iminazole; Imutex; Miazole; IMIDAZOLE; Glyoxaline solution; Imidazole solution; Imidazole buffer Solution; Glyoxaline; 3-Azapyrrole; 1H-Imidazole; glyoxaline (archaic); Imidazole; Ondansetron impurity E (Ph Eur); 1,3-Diazacyclopenta-2,4-diene; 1H-Imidazole; 甘恶啉 溶液; 1,3-二氮杂-2,4-环戊二烯; 甘恶啉; 咪唑

Database IDs

• CAS Number: 288-32-4; 1834623
• EC Number: 206-019-2
• MDL Number: MFCD00005183
• Beilstein Number: 103853
• Merck Index: 144912
• PubChem SID: 24880368; 24895975; 24895898; 24885729; 24880372; 24880370; 24895896; 162076363; 24896072
• PubChem CID: 795
• CHEBI ID: 16069
• CHEMBL: 540
• Chemspider ID: 773
• KEGG ID: C01589
• Wikipedia Title: Imidazole

CALCULATED PROPERTIES

• Acid pKa: 13.396939
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69591075
• LogD (pH = 7.4): -0.24231982
• Log P: -0.14522421
• Molar Refractivity: 19.0128 cm^3
• Polarizability: 7.142212 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

• Solubility: Chloroform; H2O: soluble0.1 M at 20 °C, clear, colorless; Methanol; Soluble in water
• Apperance: white crystalline; white or pale yellow solid; White Solid; white to off-white crystalline
• Melting Point: 85-91°C; 85-92 °C; 88 - 90 °C; 88°C; 88-91 °C; 88-91 °C(lit.); 88-91°C; 88-92°C; 89-91 °C (362-364 K)
• Boiling Point: 235°C; 256 °C (529 K); 256 °C(lit.); 256°C; 268 °C; 268°C
• Flash Point: 145 °C (closed cup and DIN 51758); 145 °C; 145°C; 145°C(293°F); 146 °C; 293 °F
• Auto Ignition Point: 480 °C
• Density: 1.01 g/mL at 20 °C; 1.03; 1.23 g/cm^3, solid; 500 - 600 kg/m3 (bulk density)
• Vapor Pressure: .003 hPa at 20 °C; <1 mmHg ( 20 °C)
• Absorption Wavelength: λ: 260 nm Amax: 0.10; λ: 280 nm Amax: 0.10
• pKa: 14.5 (for imidazole) and 7.05 (for the conjugate acid); 6.95; 6.95 (25°C)
• Fluorescence: λex 200-600 nm; λem 300-800 nm (corresponds)
• pH: 9.5±0.5; 9.5-11.0 (25 °C, 0.1 M in H2O); 9.5-11.0 (25 °C, 5% in H2O); 9.5-11.0 (25 °C, 50 mg/mL in H2O)

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: Corrosive/Harmful/Teratogenic/Store under Argon
• RTECS: NI3325000
• European Hazard Symbols: Corrosive (C); Toxic (T); X; Harmful (Xn)
• UN Number: 1759; 2923; UN2923
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; II; III
• Australian Hazchem: 2X
• Risk Statements: 22-34; 61-22-34; 61-36/38; R:22-34; R20 R22 R34 R41
• Safety Statements: 26-36/37/39-45-60; 53-26-36/37/39-45; 53-26-45; S:26-27/28-36/37/39-46-64; S26 S36 S37 S39 S45
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: Corrosive
• GHS Hazard statements: H301-H314-H318