(4-chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 9597
• Molecular Formular: C13H10ClF3N4O2
• Molecular Mass: 346.6923096
• Monoisotopic Mass: 346.04443792
• SMILES: c1nc(nc(c1C(=O)OCc1ccc(cc1)Cl)C(F)(F)F)NN
• Canonical SMILES: NNc1ncc(c(n1)C(F)(F)F)C(=O)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H10ClF3N4O2/c14-8-3-1-7(2-4-8)6-23-11(22)9-5-19-12(21-18)20-10(9)13(15,16)17/h1-5H,6,18H2,(H,19,20,21)
• InChIKey: GAZJHYLRVKLLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: (4-chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 5-(4-Chlorobenzyloxycarbonyl)-4-(trifluoromethyl)-pyrimidin-2-yl hydrazine; 4-Chlorobenzyl 2-hydrazino-4-(trifluoromethyl)pyrimidine-5-carboxylate 95+%; [5-{[(4-Chlorobenzyl)oxy]carbonyl}-4-(trifluoromethyl)pyrimidin-2-yl]hydrazine; 5-{[(4-Chlorobenzyl)oxy]carbonyl}-2-hydrazino-4-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 175137-33-4
• MDL Number: MFCD00068153
• PubChem SID: 160972904
• PubChem CID: 2736471

CALCULATED PROPERTIES

• Acid pKa: 14.2609005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6719306
• LogD (pH = 7.4): 3.6741872
• Log P: 3.7158577
• Molar Refractivity: 79.4194 cm^3
• Polarizability: 28.362215 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%