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

• ChemBase ID: 88510
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: n1c(ccn1C)CCl.Cl
• Canonical SMILES: Cn1ccc(n1)CCl.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c1-8-3-2-5(4-6)7-8;/h2-3H,4H2,1H3;1H
• InChIKey: HHVUFOZNFZGMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-1-methylpyrazole hydrochloride
• Synonyms: 3-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride

Database IDs

• CAS Number: 88547-64-8
• MDL Number: MFCD15143224
• PubChem SID: 162075456
• PubChem CID: 12845049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0697777
• LogD (pH = 7.4): 1.0698193
• Log P: 1.0698198
• Molar Refractivity: 44.3061 cm^3
• Polarizability: 12.589381 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive