3-[3-(trifluoromethyl)phenyl]-1H-pyrazole

• ChemBase ID: 41204
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: c1ccc(cc1c1cc[nH]n1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1n[nH]cc1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-2-7(6-8)9-4-5-14-15-9/h1-6H,(H,14,15)
• InChIKey: VHGYUJSYTDIYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole
• Synonyms: 3-[3-(Trifluoromethyl)phenyl]-1H-pyrazole 97%; 3-[3-(Trifluoromethyl)phenyl]-1H-pyrazole

Database IDs

• CAS Number: 149739-48-0
• MDL Number: MFCD00973825
• PubChem SID: 162045967
• PubChem CID: 688700

CALCULATED PROPERTIES

• Acid pKa: 14.801722
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.188188
• LogD (pH = 7.4): 3.1883519
• Log P: 3.188354
• Molar Refractivity: 50.4833 cm^3
• Polarizability: 19.088024 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 79 °C; 78-79°C

Safety Information

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

Product Information

• Purity: >95%