5-chloro-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 81165
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1(c(cc(n1)C)Cl)C
• Canonical SMILES: Cc1nn(c(c1)Cl)C
• InChI: InChI=1S/C5H7ClN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3
• InChIKey: DDUSLFAWARYAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1,3-dimethyl-5-chloropyrazole
• Synonyms: 5-Chloro-1,3-dimethyl-1H-pyrazole; 5-Chloro-1,3-dimethylpyrazole; 5-Chloro-1,3-dimethyl-1H-pyrazole; 5-Chloro-1,3-dimethyl-1H-pyrazole; 5-氯-1,3-二甲基-1H-吡唑

Database IDs

• CAS Number: 54454-10-3
• MDL Number: MFCD00051650
• Beilstein Number: 113451
• PubChem SID: 162068284
• PubChem CID: 521507

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.85114586
• LogD (pH = 7.4): 0.8515265
• Log P: 0.8515314
• Molar Refractivity: 44.3588 cm^3
• Polarizability: 12.593605 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorform
• Apperance: Red Oil
• Boiling Point: 153-155°C; 156°C
• Density: 1.137
• Refractive Index: 1.4860
• Hydrophobicity(logP): 1.435

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 95%; 98%

DETAILS

Toronto Research Chemicals - C365515

Used in the syntheis of a Zolazepam (Z613500) metabolite.