2,5-dimethyl-1H-imidazole

• ChemBase ID: 69006
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: c1(nc(c[nH]1)C)C
• Canonical SMILES: Cc1[nH]cc(n1)C
• InChI: InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)
• InChIKey: LLPKQRMDOFYSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1H-imidazole; 2,4-dimethyl-1H-imidazole
• IUPAC Traditional name: 2,4-dimethyl-3H-imidazole; 2,4-dimethyl-1H-imidazole
• Synonyms: 2,4-Dimethylimidazole; 2,4-Dimethyl-1H-imidazole; 2,4-Dimethylimidazole; 2,4-二甲基咪唑

Database IDs

• CAS Number: 930-62-1
• EC Number: 213-221-4
• MDL Number: MFCD00022365
• Beilstein Number: 1639
• PubChem SID: 162034736
• PubChem CID: 70259

CALCULATED PROPERTIES

• Acid pKa: 15.3003645
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2729347
• LogD (pH = 7.4): -0.17003053
• Log P: 0.10921069
• Molar Refractivity: 28.045 cm^3
• Polarizability: 10.668751 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 81°C; 84-88°C; 84-88°C
• Boiling Point: 266°C/733mm; 266°C/733mm
• Hydrophobicity(logP): 0.509

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon; IRRITANT
• RTECS: NI4839712
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%