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

• ChemBase ID: 12200
• Molecular Formular: C4H8Cl2N2
• Molecular Mass: 155.02572
• Monoisotopic Mass: 154.00645363
• SMILES: Cl.C1N=C(NC1)CCl
• Canonical SMILES: ClCC1=NCCN1.Cl
• InChI: InChI=1S/C4H7ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-3H2,(H,6,7);1H
• InChIKey: GHCCHMFFNHOXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13338-49-3
• MDL Number: MFCD04115823
• PubChem SID: 160975507
• PubChem CID: 2760928

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

Physical Property

• Melting Point: 179 - 181°C; 195-197°C
• Hydrophobicity(logP): 0.637

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%