3-(trifluoromethoxy)benzohydrazide

• ChemBase ID: 10637
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1cc(cc(c1)C(=O)NN)OC(F)(F)F
• Canonical SMILES: NNC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-2-5(4-6)7(14)13-12/h1-4H,12H2,(H,13,14)
• InChIKey: MNEXCWJCDZXJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzohydrazide
• IUPAC Traditional name: 3-(trifluoromethoxy)benzohydrazide
• Synonyms: 3-(Trifluoromethoxy)benzoic acid hydrazide; 3-(Trifluoromethoxy)benzhydrazide

Database IDs

• CAS Number: 321195-88-4
• MDL Number: MFCD03425698
• PubChem SID: 160973944
• PubChem CID: 3801099

CALCULATED PROPERTIES

• Acid pKa: 13.918655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9576851
• LogD (pH = 7.4): 1.9585114
• Log P: 1.958522
• Molar Refractivity: 42.6908 cm^3
• Polarizability: 16.68695 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store Cold
• TSCA Listed: false

Product Information

• Purity: 98%