4-(chloromethyl)-1,5-dimethyl-1H-pyrazole hydrochloride

• ChemBase ID: 72018
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: n1(c(c(cn1)CCl)C)C.Cl
• Canonical SMILES: ClCc1cnn(c1C)C.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c1-5-6(3-7)4-8-9(5)2;/h4H,3H2,1-2H3;1H
• InChIKey: RGBJSMVONAQCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,5-dimethyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1,5-dimethylpyrazole hydrochloride
• Synonyms: 4-(Chloromethyl)-1,5-dimethyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD20441439
• PubChem SID: 162103859
• PubChem CID: 71299928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1876704
• LogD (pH = 7.4): 1.1879063
• Log P: 1.1879092
• Molar Refractivity: 49.978 cm^3
• Polarizability: 14.341573 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.038

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%