4-hydrazinyl-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 268470
• Molecular Formular: C8H6F3N3
• Molecular Mass: 201.1485496
• Monoisotopic Mass: 201.05138187
• SMILES: C(c1c(C#N)ccc(c1)NN)(F)(F)F
• Canonical SMILES: NNc1ccc(c(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C8H6F3N3/c9-8(10,11)7-3-6(14-13)2-1-5(7)4-12/h1-3,14H,13H2
• InChIKey: MGXSNCGDHCMSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-hydrazinyl-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-hydrazinyl-2-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD12805506
• PubChem SID: 164324380
• PubChem CID: 22718689

CALCULATED PROPERTIES

• Acid pKa: 18.21999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9474523
• LogD (pH = 7.4): 2.0965583
• Log P: 2.098833
• Molar Refractivity: 47.46 cm^3
• Polarizability: 15.956857 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.468

Product Information

• Purity: 95%