3-chloro-2-hydrazinyl-5-(trifluoromethyl)pyridine

• ChemBase ID: 42529
• Molecular Formular: C6H5ClF3N3
• Molecular Mass: 211.5722096
• Monoisotopic Mass: 211.01240952
• SMILES: c1(cc(c(nc1)NN)Cl)C(F)(F)F
• Canonical SMILES: NNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H5ClF3N3/c7-4-1-3(6(8,9)10)2-12-5(4)13-11/h1-2H,11H2,(H,12,13)
• InChIKey: KHFKSHYCVQZAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydrazinyl-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-hydrazinyl-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-hydrazino-5-(trifluoromethyl)pyridine; 3-Chloro-2-hydrazino-5-(trifluoromethyl)pyridine; 3-Chloro-5-(trifluoromethyl)pyridin-2-ylhydrazine; 3-Chloro-2-hydrazino-5-(trifluoromethyl)pyridine 97%; 1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]hydrazine

Database IDs

• CAS Number: 89570-82-1
• MDL Number: MFCD00067865
• PubChem SID: 162047292
• PubChem CID: 1272691

CALCULATED PROPERTIES

• Acid pKa: 18.27734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9439809
• LogD (pH = 7.4): 2.2185113
• Log P: 2.2235668
• Molar Refractivity: 44.6998 cm^3
• Polarizability: 15.344767 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C; 92 - 94 °C; 92-94°C; 92-94°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; >97%; 95%; 97%