1-phenyl-4,5-bis(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 32032
• Molecular Formular: C11H6F6N2
• Molecular Mass: 280.1691592
• Monoisotopic Mass: 280.04351752
• SMILES: n1(ncc(c1C(F)(F)F)C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(c1n(ncc1C(F)(F)F)c1ccccc1)(F)F
• InChI: InChI=1S/C11H6F6N2/c12-10(13,14)8-6-18-19(9(8)11(15,16)17)7-4-2-1-3-5-7/h1-6H
• InChIKey: UGUVELSCWTYGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4,5-bis(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-phenyl-4,5-bis(trifluoromethyl)pyrazole
• Synonyms: 1-Phenyl-4,5-bis-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD11226655
• PubChem SID: 160995339
• PubChem CID: 37863456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7347605
• LogD (pH = 7.4): 3.7347624
• Log P: 3.7347624
• Molar Refractivity: 56.2446 cm^3
• Polarizability: 19.994923 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%