(Z)-N'-hydroxy-3,5-bis(trifluoromethyl)benzene-1-carboximidamide

• ChemBase ID: 9500
• Molecular Formular: C9H6F6N2O
• Molecular Mass: 272.1471592
• Monoisotopic Mass: 272.03843214
• SMILES: c1c(cc(cc1/C(=N/O)/N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C9H6F6N2O/c10-8(11,12)5-1-4(7(16)17-18)2-6(3-5)9(13,14)15/h1-3,18H,(H2,16,17)
• InChIKey: GGAPMNUHESBFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3,5-bis(trifluoromethyl)benzene-1-carboximidamide; N'-hydroxy-3,5-bis(trifluoromethyl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3,5-bis(trifluoromethyl)benzene-1-carboximidamide; N'-hydroxy-3,5-bis(trifluoromethyl)benzenecarboximidamide
• Synonyms: 3,5-Bis(trifluoromethyl)benzamidoxime; 3,5-Bis(trifluoromethyl)benzamidoxime 97%; 3,5-Bis(trifluoromethyl)benzamidoxime; 3,5-双(三氟甲基)苄胺肟

Database IDs

• CAS Number: 72111-09-2
• MDL Number: MFCD00068188
• PubChem SID: 24878639; 160972807
• PubChem CID: 7330429

CALCULATED PROPERTIES

• Acid pKa: 7.6625485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6091943
• LogD (pH = 7.4): 2.448617
• Log P: 2.6462295
• Molar Refractivity: 51.0276 cm^3
• Polarizability: 17.674679 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C(lit.); 131-133°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CF3)2C6H3C(NH2)=NOH

DETAILS

Sigma Aldrich - 542830

Packaging
1 g in glass bottle