4-(chloromethyl)-1-phenyl-1H-pyrazole

• ChemBase ID: 251936
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1(ncc(c1)CCl)c1ccccc1
• Canonical SMILES: ClCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C10H9ClN2/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2
• InChIKey: PRKFRFBAKGZDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-(chloromethyl)-1-phenylpyrazole
• Synonyms: 4-(chloromethyl)-1-phenyl-1H-pyrazole

Database IDs

• CAS Number: 35715-71-0
• MDL Number: MFCD02165381
• PubChem SID: 164307846
• PubChem CID: 2121162

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.646275
• LogD (pH = 7.4): 2.646306
• Log P: 2.6463065
• Molar Refractivity: 54.2866 cm^3
• Polarizability: 21.057533 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%