2-(trifluoromethoxy)benzohydrazide

• ChemBase ID: 99639
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: O(c1c(cccc1)C(=O)NN)C(F)(F)F
• Canonical SMILES: NNC(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-4-2-1-3-5(6)7(14)13-12/h1-4H,12H2,(H,13,14)
• InChIKey: CVSKRXMBFVFYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)benzohydrazide
• IUPAC Traditional name: 2-(trifluoromethoxy)benzohydrazide
• Synonyms: 2-(Trifluoromethoxy)benzoic acid hydrazide 95%

Database IDs

• CAS Number: 175277-19-7
• MDL Number: MFCD00204180
• PubChem SID: 162085902
• PubChem CID: 2777228

CALCULATED PROPERTIES

• Acid pKa: 13.326654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9577885
• LogD (pH = 7.4): 1.9585123
• Log P: 1.958522
• Molar Refractivity: 42.6908 cm^3
• Polarizability: 16.688953 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C

Safety Information

• Storage Warning: Irritant