(Z)-N'-hydroxy-4-(trifluoromethoxy)benzene-1-carboximidamide

• ChemBase ID: 11772
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1c(ccc(c1)/C(=N/O)/N)OC(F)(F)F
• Canonical SMILES: O/N=C(/c1ccc(cc1)OC(F)(F)F)\N
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
• InChIKey: COHKFOZYLCDVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4-(trifluoromethoxy)benzene-1-carboximidamide; N'-hydroxy-4-(trifluoromethoxy)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-(trifluoromethoxy)benzene-1-carboximidamide; N'-hydroxy-4-(trifluoromethoxy)benzenecarboximidamide
• Synonyms: 4-(Trifluoromethoxy)benzamidoxime; 4-(Trifluoromethoxy)benzamidoxime 97%; 4-(Trifluoromethoxy)benzamidoxime; N'-hydroxy-4-(trifluoromethoxy)benzenecarboximidamide; 4-(三氟甲氧基)苄胺肟

Database IDs

• CAS Number: 56935-71-8
• MDL Number: MFCD00085175
• PubChem SID: 160975079; 24866421
• PubChem CID: 9580359

CALCULATED PROPERTIES

• Acid pKa: 8.647716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1648557
• LogD (pH = 7.4): 2.289482
• Log P: 2.321644
• Molar Refractivity: 42.1505 cm^3
• Polarizability: 16.792315 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C; 113-115 °C(lit.); 113-115°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 97%
• Linear Formula: CF3OC6H4C(=NOH)NH2

DETAILS

Sigma Aldrich - 422231

Packaging
1 g in glass bottle