4-chloro-1-methyl-1H-pyrazole

• ChemBase ID: 33677
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: n1n(cc(c1)Cl)C
• Canonical SMILES: Cn1cc(cn1)Cl
• InChI: InChI=1S/C4H5ClN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
• InChIKey: PGNUBDXGTOZIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-methylpyrazole
• Synonyms: 4-Chloro-1-methylpyrazole; 4-Chloro-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 35852-81-4
• MDL Number: MFCD08275463
• PubChem SID: 160996984
• PubChem CID: 13844024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0051346
• LogD (pH = 7.4): 1.0051503
• Log P: 1.0051506
• Molar Refractivity: 39.7662 cm^3
• Polarizability: 10.840805 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%