1-(2-chloroethyl)-5-methyl-1H-pyrazole

• ChemBase ID: 122703
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1(nccc1C)CCCl
• Canonical SMILES: ClCCn1nccc1C
• InChI: InChI=1S/C6H9ClN2/c1-6-2-4-8-9(6)5-3-7/h2,4H,3,5H2,1H3
• InChIKey: WDWVCTCNJGSFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 1-(2-chloroethyl)-5-methylpyrazole
• Synonyms: 1-(2-Chloroethyl)-5-methyl-1H-pyrazole; 1-(2-chloroethyl)-5-methyl-1H-pyrazole

Database IDs

• CAS Number: 96450-54-3
• MDL Number: MFCD02855989
• PubChem SID: 162217056
• PubChem CID: 13764854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.264778
• LogD (pH = 7.4): 1.2651522
• Log P: 1.265157
• Molar Refractivity: 49.4544 cm^3
• Polarizability: 14.344317 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H9ClN2

DETAILS

Sigma Aldrich - CBR00210

Other Notes
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Legal Information
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