2-chloro-1-methyl-1H-imidazole

• ChemBase ID: 64363
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: n1(ccnc1Cl)C
• Canonical SMILES: Cn1ccnc1Cl
• InChI: InChI=1S/C4H5ClN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
• InChIKey: VSCQFRRKWFQPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-chloro-1-methylimidazole
• Synonyms: 2-Chloro-1-methyl-1H-imidazole 95%; 2-Chloro-1-methyl-1H-imidazole; 2-Chloro-1-methylimidazole; 2-氯-1-甲基咪唑

Database IDs

• CAS Number: 253453-91-7
• MDL Number: MFCD02179531
• PubChem SID: 162030102
• PubChem CID: 2773332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9685206
• LogD (pH = 7.4): 0.9921548
• Log P: 0.9924662
• Molar Refractivity: 28.9354 cm^3
• Polarizability: 10.898433 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%; 98%