2-(chloromethyl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 798292
• Molecular Formular: C4H7ClN2
• Molecular Mass: 118.56478
• Monoisotopic Mass: 118.02977591
• SMILES: N1C(=NCC1)CCl
• Canonical SMILES: ClCC1=NCCN1
• InChI: InChI=1S/C4H7ClN2/c5-3-4-6-1-2-7-4/h1-3H2,(H,6,7)
• InChIKey: YFBPRBZDQSMTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-(chloromethyl)-2-imidazoline

Database IDs

• CAS Number: 50342-08-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.295228
• LogD (pH = 7.4): -0.87205696
• Log P: -0.09335582
• Molar Refractivity: 29.1006 cm^3
• Polarizability: 11.108542 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%