N'-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide

• ChemBase ID: 99656
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: N/C(=N\O)/c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O/N=C(/c1ccc(cc1)C(F)(F)F)\N
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
• InChIKey: QCVFLUSIBKAKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide; (Z)-N'-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-4-(trifluoromethyl)benzenecarboximidamide; (Z)-N'-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
• Synonyms: 4-(Trifluoromethyl)benzamidoxime 97%; N-Hydroxy-4-(trifluoromethyl)benzamidine; 4-(Trifluoromethyl)benzamidoxime; N'-hydroxy-4-(trifluoromethyl)benzenecarboximidamide; N'-hydroxy-4-(trifluoromethyl)benzimidamide; N-羟基-4-三氟甲基苯甲脒; 4-(三氟甲基)苄胺肟

Database IDs

• CAS Number: 22179-86-8; 184778-31-2
• MDL Number: MFCD00053042
• PubChem SID: 24878638; 162085919
• PubChem CID: 9581576

CALCULATED PROPERTIES

• Acid pKa: 8.80773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8052833
• LogD (pH = 7.4): 1.5982033
• Log P: 1.768381
• Molar Refractivity: 45.0539 cm^3
• Polarizability: 15.931272 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121°C; 125-130 °C(lit.)

Safety Information

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

Product Information

• Purity: 90%; 97%; 98%
• Linear Formula: CF3C6H4C(=NOH)NH2

DETAILS

Sigma Aldrich - 542822

Packaging
1, 5 g in glass bottle