4-(trifluoromethoxy)benzohydrazide

• ChemBase ID: 9162
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1c(ccc(c1)C(=O)NN)OC(F)(F)F
• Canonical SMILES: NNC(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)7(14)13-12/h1-4H,12H2,(H,13,14)
• InChIKey: QWYPNGTZNFACCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzohydrazide
• IUPAC Traditional name: 4-(trifluoromethoxy)benzohydrazide
• Synonyms: 4-(Trifluoromethoxy)benzoic acid hydrazide; 4-(Trifluoromethoxy)benzoic acid hydrazide 95%; 4-(TrifluoroMethoxy)benzohydrazide

Database IDs

• CAS Number: 175277-18-6
• MDL Number: MFCD00204234
• PubChem SID: 160972469
• PubChem CID: 2777230

CALCULATED PROPERTIES

• Acid pKa: 14.306211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9576085
• LogD (pH = 7.4): 1.9585104
• Log P: 1.958522
• Molar Refractivity: 42.6908 cm^3
• Polarizability: 16.686558 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-120°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%