4-(chloromethyl)-1H-imidazole hydrochloride

• ChemBase ID: 64101
• Molecular Formular: C4H6Cl2N2
• Molecular Mass: 153.00984
• Monoisotopic Mass: 151.99080356
• SMILES: n1c(c[nH]c1)CCl.Cl
• Canonical SMILES: ClCc1c[nH]cn1.Cl
• InChI: InChI=1S/C4H5ClN2.ClH/c5-1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7);1H
• InChIKey: FASMXPUFMXBVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1H-imidazole hydrochloride
• Synonyms: 4-Chloromethyl-1(3)H-imidazole Hydrochloride; 4-Chloromethyl-1H-imidazole Hydrochloride; 4-(Chloromethyl)-1H-imidazole hydrochloride; 4-(Chloromethyl)-1H-imidazole hydrochloride

Database IDs

• CAS Number: 23785-22-0; 38585-61-4
• MDL Number: MFCD01721661
• PubChem SID: 162029840
• PubChem CID: 217324

CALCULATED PROPERTIES

• Acid pKa: 12.903617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.122655265
• LogD (pH = 7.4): 0.49653745
• Log P: 0.5234898
• Molar Refractivity: 28.3575 cm^3
• Polarizability: 10.846433 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Tetrahydrofuran; Toluene
• Apperance: Beige Solid
• Melting Point: 139-145°C; 140°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C4H6Cl2N2

DETAILS

Sigma Aldrich - CBR00821

Other Notes
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Legal Information
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