3-chloro-2,5,6-trifluoro-4-hydrazinylbenzonitrile

• ChemBase ID: 94913
• Molecular Formular: C7H3ClF3N3
• Molecular Mass: 221.5670296
• Monoisotopic Mass: 220.99675945
• SMILES: Fc1c(c(c(c(c1Cl)NN)F)F)C#N
• Canonical SMILES: N#Cc1c(F)c(F)c(c(c1F)Cl)NN
• InChI: InChI=1S/C7H3ClF3N3/c8-3-4(9)2(1-12)5(10)6(11)7(3)14-13/h14H,13H2
• InChIKey: QCUZLEIVWOUBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,5,6-trifluoro-4-hydrazinylbenzonitrile
• IUPAC Traditional name: 3-chloro-2,5,6-trifluoro-4-hydrazinylbenzonitrile
• Synonyms: 2-Chloro-4-cyano-3,5,6-trifluorophenylhydrazine; 3-Chloro-4-hydrazino-2,5,6-trifluorobenzonitrile 98%

Database IDs

• MDL Number: MFCD07777126
• PubChem SID: 162081567
• PubChem CID: 26596584

CALCULATED PROPERTIES

• Acid pKa: 12.440871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2153752
• LogD (pH = 7.4): 2.2440357
• Log P: 2.2531352
• Molar Refractivity: 46.9403 cm^3
• Polarizability: 16.134663 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Toxic