2-(trifluoromethoxy)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 54346
• Molecular Formular: C8H8ClF3N2O
• Molecular Mass: 240.6101296
• Monoisotopic Mass: 240.02772523
• SMILES: O(C(F)(F)F)c1c(cccc1)C(=N)N.Cl
• Canonical SMILES: NC(=N)c1ccccc1OC(F)(F)F.Cl
• InChI: InChI=1S/C8H7F3N2O.ClH/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;/h1-4H,(H3,12,13);1H
• InChIKey: RTWUEKKBEVKNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2-(trifluoromethoxy)benzenecarboximidamide hydrochloride
• Synonyms: 2-(Trifluoromethoxy)benzamidine hydrochloride

Database IDs

• CAS Number: 127979-76-4
• MDL Number: MFCD00173664
• PubChem SID: 162059109
• PubChem CID: 21250688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08672408
• LogD (pH = 7.4): 0.14393482
• Log P: 2.3248258
• Molar Refractivity: 50.8008 cm^3
• Polarizability: 16.001165 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%