2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide

• ChemBase ID: 6478
• Molecular Formular: C11H10F6N2O3
• Molecular Mass: 332.1991192
• Monoisotopic Mass: 332.05956151
• SMILES: c1c(ccc(c1C(=O)NN)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: NNC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C11H10F6N2O3/c12-10(13,14)4-21-6-1-2-8(22-5-11(15,16)17)7(3-6)9(20)19-18/h1-3H,4-5,18H2,(H,19,20)
• InChIKey: WJYCMPVGQTYGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide
• IUPAC Traditional name: 2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide
• Synonyms: 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid hydrazide 95+%; 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid hydrazide; 2,5-di(2,2,2-trifluoroethoxy)benzene-1-carbohydrazide

Database IDs

• CAS Number: 50778-75-1
• MDL Number: MFCD00221192
• PubChem SID: 160969785
• PubChem CID: 3547540

CALCULATED PROPERTIES

• Acid pKa: 13.135789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1215348
• LogD (pH = 7.4): 2.1222506
• Log P: 2.1222603
• Molar Refractivity: 63.4471 cm^3
• Polarizability: 22.691212 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C

Safety Information

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

Product Information

• Purity: 90%; 95%