2-[4-(trifluoromethoxy)phenoxy]acetohydrazide

• ChemBase ID: 99642
• Molecular Formular: C9H9F3N2O3
• Molecular Mass: 250.1745696
• Monoisotopic Mass: 250.05652682
• SMILES: O(c1ccc(cc1)OCC(=O)NN)C(F)(F)F
• Canonical SMILES: NNC(=O)COc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c10-9(11,12)17-7-3-1-6(2-4-7)16-5-8(15)14-13/h1-4H,5,13H2,(H,14,15)
• InChIKey: LBBKIDVFMPXFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenoxy]acetohydrazide
• Synonyms: 4-(Trifluoromethoxy)phenoxyacetic hydrazide 97%; 2-[4-(trifluoromethoxy)phenoxy]ethanohydrazide

Database IDs

• CAS Number: 175204-36-1
• MDL Number: MFCD00052355
• PubChem SID: 162085905
• PubChem CID: 2777305

CALCULATED PROPERTIES

• Acid pKa: 10.517353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6198235
• LogD (pH = 7.4): 1.6209337
• Log P: 1.6212511
• Molar Refractivity: 47.9824 cm^3
• Polarizability: 19.436493 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%