N'-hydroxy-3-(trifluoromethyl)benzene-1-carboximidamide

• ChemBase ID: 39677
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1cc(cc(c1)/C(=N/O)/N)C(F)(F)F
• Canonical SMILES: O/N=C(/c1cccc(c1)C(F)(F)F)\N
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-2-5(4-6)7(12)13-14/h1-4,14H,(H2,12,13)
• InChIKey: SBGBSARAGZEWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40067-80-9
• MDL Number: MFCD00068189; MFCD02647312
• PubChem SID: 161002984; 24866422
• PubChem CID: 9582165

CALCULATED PROPERTIES

• Acid pKa: 8.432228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7050698
• LogD (pH = 7.4): 1.7256408
• Log P: 1.768381
• Molar Refractivity: 45.0539 cm^3
• Polarizability: 15.99409 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88°C; 87 - 89 °C; 87-89°C; 87-90 °C(lit.)
• Partition Coefficient: 2.43676

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: >95%; 95+%; 97%
• Linear Formula: CF3C6H4C(=NOH)NH2

DETAILS

Sigma Aldrich - 422258

Packaging
1, 10 g in glass bottle