4-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride

• ChemBase ID: 55754
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: n1(cc(cn1)CCl)C.Cl
• Canonical SMILES: ClCc1cnn(c1)C.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c1-8-4-5(2-6)3-7-8;/h3-4H,2H2,1H3;1H
• InChIKey: DDGPQOYGZVAPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1-methylpyrazole hydrochloride
• Synonyms: 4-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD19104829
• PubChem SID: 162060517
• PubChem CID: 56773739

CALCULATED PROPERTIES

• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9882675
• LogD (pH = 7.4): 0.98834693
• Log P: 0.98834795
• Molar Refractivity: 44.8283 cm^3
• Polarizability: 12.58806 Å^3

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.819

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%