4-hydrazinyl-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 22582
• Molecular Formular: C8H6F3N3
• Molecular Mass: 201.1485496
• Monoisotopic Mass: 201.05138187
• SMILES: N(N)c1c(cc(cc1)C#N)C(F)(F)F
• Canonical SMILES: NNc1ccc(cc1C(F)(F)F)C#N
• InChI: InChI=1S/C8H6F3N3/c9-8(10,11)6-3-5(4-12)1-2-7(6)14-13/h1-3,14H,13H2
• InChIKey: AGGXBOOGNPKSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-hydrazinyl-3-(trifluoromethyl)benzonitrile
• Synonyms: 4-Cyano-2-(trifluoromethyl)phenylhydrazine; 4-Cyano-2-(trifluoromethyl)phenylhydrazine; 4-Hydrazino-3-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 184163-56-2
• MDL Number: MFCD04972777
• PubChem SID: 160985889
• PubChem CID: 40427114

CALCULATED PROPERTIES

• Acid pKa: 17.244911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9863558
• LogD (pH = 7.4): 2.0971627
• Log P: 2.098833
• Molar Refractivity: 47.46 cm^3
• Polarizability: 15.956658 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 oC; 119-121°C

Safety Information

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