3-(trifluoromethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 51874
• Molecular Formular: C8H8ClF3N2
• Molecular Mass: 224.6107296
• Monoisotopic Mass: 224.03281061
• SMILES: C(c1cc(C(=N)N)ccc1)(F)(F)F.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C8H7F3N2.ClH/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H3,12,13);1H
• InChIKey: JRWQLKZLTWPEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)benzenecarboximidamide hydrochloride
• Synonyms: 3-(Trifluoromethyl)benzene-1-carboximidamide hydrochloride; 3-(Trifluoromethyl)benzimidamide hydrochloride

Database IDs

• CAS Number: 62980-03-4
• MDL Number: MFCD00179830
• PubChem SID: 162056637
• PubChem CID: 2730243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.643634
• LogD (pH = 7.4): -0.62356436
• Log P: 1.7715628
• Molar Refractivity: 53.7042 cm^3
• Polarizability: 15.206702 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.797

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%