2-(chloromethyl)-1-methyl-1H-imidazole

• ChemBase ID: 44354
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: c1(n(ccn1)C)CCl
• Canonical SMILES: ClCc1nccn1C
• InChI: InChI=1S/C5H7ClN2/c1-8-3-2-7-5(8)4-6/h2-3H,4H2,1H3
• InChIKey: VYEGAEUUQMJXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(chloromethyl)-1-methylimidazole
• Synonyms: 2-(Chloromethyl)-1-methyl-1H-imidazole

Database IDs

• CAS Number: 19225-92-4
• MDL Number: MFCD00234119
• PubChem SID: 162049117
• PubChem CID: 736536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.19031031
• LogD (pH = 7.4): 0.721202
• Log P: 0.7388604
• Molar Refractivity: 33.1034 cm^3
• Polarizability: 12.596086 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%