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

• ChemBase ID: 252799
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: C(c1cc(/C(=N\O)/N)ccc1)(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: (E)-N'-hydroxy-3-(trifluoromethyl)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-(trifluoromethyl)benzene-1-carboximidamide
• Synonyms: N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide; 3-(Trifluoromethyl)benzamidoxime

Database IDs

• CAS Number: 40067-80-9
• MDL Number: MFCD02647312; MFCD00068189
• PubChem SID: 164308709
• PubChem CID: 5375731

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: 82-88°C; 87 - 90°C
• Hydrophobicity(logP): 3.374

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%