4-chloro-1H-imidazole

• ChemBase ID: 69142
• Molecular Formular: C3H3ClN2
• Molecular Mass: 102.52232
• Monoisotopic Mass: 101.99847579
• SMILES: c1nc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]cn1
• InChI: InChI=1S/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
• InChIKey: BQRBAXFOPZRMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-imidazole; 5-chloro-1H-imidazole
• IUPAC Traditional name: 4-chloro-1H-imidazole; 4-chloro-3H-imidazole
• Synonyms: 1H-Imidazole, 4-chloro- (9CI); Imidazole, 4-chloro- (8CI); 4-Chloroimidazole; 5-Chloroimidazole; NSC 222413; 4-Chloro-1H-imidazole; 4-Chloro-1(3)H-imidazole; 4-Chloroimidazole

Database IDs

• CAS Number: 15965-31-8
• MDL Number: MFCD09033087
• PubChem SID: 162034871
• PubChem CID: 140019

CALCULATED PROPERTIES

• Acid pKa: 12.185359
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.65075964
• LogD (pH = 7.4): 0.6786215
• Log P: 0.67899764
• Molar Refractivity: 24.8789 cm^3
• Polarizability: 9.143593 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 118-120°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%