(Z)-N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethenimidamide

• ChemBase ID: 40313
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: C(=N\O)(/COc1cc(ccc1)C(F)(F)F)\N
• Canonical SMILES: O/N=C(/COc1cccc(c1)C(F)(F)F)\N
• InChI: InChI=1S/C9H9F3N2O2/c10-9(11,12)6-2-1-3-7(4-6)16-5-8(13)14-15/h1-4,15H,5H2,(H2,13,14)
• InChIKey: SKUBUDPNDFNCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethenimidamide; N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethanimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethenimidamide; N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethanimidamide
• Synonyms: N'-Hydroxy-2-[3-(trifluoromethyl)phenoxy]-ethanimidamide; N'-Hydroxy-2-[3-(trifluoromethyl)phenoxy]ethanimidamide; N-Hydroxy-2-[3-(trifluoromethyl)phenoxy]acetamidine; 2-[3-(Trifluoromethyl)phenoxy]acetamidoxime; N-羟基-2-[3-(三氟甲基)]苯氧基乙脒

Database IDs

• CAS Number: 690632-15-6
• MDL Number: MFCD08060955; MFCD02090466
• PubChem SID: 162045076
• PubChem CID: 9582383

CALCULATED PROPERTIES

• Acid pKa: 8.361406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3890301
• LogD (pH = 7.4): 1.3770312
• Log P: 1.4311101
• Molar Refractivity: 50.3455 cm^3
• Polarizability: 18.571692 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: >95%; 97%