4-(trifluoromethyl)pyridazine

• ChemBase ID: 136673
• Molecular Formular: C5H3F3N2
• Molecular Mass: 148.0859296
• Monoisotopic Mass: 148.02483277
• SMILES: c1cnncc1C(F)(F)F
• Canonical SMILES: FC(c1ccnnc1)(F)F
• InChI: InChI=1S/C5H3F3N2/c6-5(7,8)4-1-2-9-10-3-4/h1-3H
• InChIKey: RKYLAEZHYUWJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridazine
• IUPAC Traditional name: 4-(trifluoromethyl)pyridazine
• Synonyms: 4-(Trifluoromethyl)pyridazine

Database IDs

• CAS Number: 132537-44-1
• MDL Number: MFCD11226564
• PubChem SID: 162230943
• PubChem CID: 17888923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6535751
• LogD (pH = 7.4): 0.65365094
• Log P: 0.6536519
• Molar Refractivity: 29.7381 cm^3
• Polarizability: 9.986387 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.400 g/mL at 25 °C
• Refractive Index: n20/D 1.427

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3F3N2

DETAILS

Sigma Aldrich - 734004

包装
500 mg in glass bottle