3-(chloromethyl)-1,5-dimethyl-1H-pyrazole

• ChemBase ID: 92527
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1c(cc(n1C)C)CCl
• Canonical SMILES: ClCc1nn(c(c1)C)C
• InChI: InChI=1S/C6H9ClN2/c1-5-3-6(4-7)8-9(5)2/h3H,4H2,1-2H3
• InChIKey: BXDLNPSUWNWPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1,5-dimethylpyrazole
• Synonyms: 3-(chloromethyl)-1,5-dimethyl-1H-pyrazole; 3-(Chloromethyl)-1,5-dimethyl-1H-pyrazole 97%

Database IDs

• CAS Number: 180519-09-9
• MDL Number: MFCD08060499
• PubChem SID: 162079225
• PubChem CID: 7537475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2692605
• LogD (pH = 7.4): 1.2693796
• Log P: 1.2693812
• Molar Refractivity: 49.4558 cm^3
• Polarizability: 14.342764 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C
• Hydrophobicity(logP): 1.088

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%