4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 40136
• Molecular Formular: C12H12ClFN2
• Molecular Mass: 238.6884832
• Monoisotopic Mass: 238.06730429
• SMILES: c1(Cc2c(F)cccc2Cl)c([nH]nc1C)C
• Canonical SMILES: Fc1cccc(c1Cc1c(C)n[nH]c1C)Cl
• InChI: InChI=1S/C12H12ClFN2/c1-7-9(8(2)16-15-7)6-10-11(13)4-3-5-12(10)14/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: BUPFOZKQZDGWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-(2-Chloro-6-fluorobenzyl)-3,5-dimethylpyrazole 97%; 4-(2-Chloro-6-fluorobenzyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 387352-96-7
• MDL Number: MFCD00120327
• PubChem SID: 162044899
• PubChem CID: 2773627

CALCULATED PROPERTIES

• Acid pKa: 15.876577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4434712
• LogD (pH = 7.4): 3.4468586
• Log P: 3.446902
• Molar Refractivity: 64.245 cm^3
• Polarizability: 23.574875 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 134 °C; 133-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%