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

• ChemBase ID: 78576
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1c(ccn1C)CCl
• Canonical SMILES: Cn1ccc(n1)CCl
• InChI: InChI=1S/C5H7ClN2/c1-8-3-2-5(4-6)7-8/h2-3H,4H2,1H3
• InChIKey: DHOBZYGMEYEAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1-methylpyrazole
• Synonyms: 3-(chloromethyl)-1-methyl-1H-pyrazole; 3-(Chloromethyl)-1-methyl-1H-pyrazole 97%

Database IDs

• CAS Number: 84547-64-8
• MDL Number: MFCD08690275
• PubChem SID: 162043339
• PubChem CID: 423923

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

Physical Property

• Hydrophobicity(logP): 0.819

Safety Information

• Storage Warning: Corrosive/Store under Argon/Store at -20°C

Product Information

• Purity: 95%; 97%