4-(trifluoromethyl)benzene-1-carboximidamide dihydrate hydrochloride

• ChemBase ID: 9254
• Molecular Formular: C8H12ClF3N2O2
• Molecular Mass: 260.6412896
• Monoisotopic Mass: 260.05393997
• SMILES: c1(ccc(cc1)C(=N)N)C(F)(F)F.Cl.O.O
• Canonical SMILES: NC(=N)c1ccc(cc1)C(F)(F)F.O.O.Cl
• InChI: InChI=1S/C8H7F3N2.ClH.2H2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;;;/h1-4H,(H3,12,13);1H;2*1H2
• InChIKey: ZFGZRQQZWBYRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzene-1-carboximidamide dihydrate hydrochloride
• IUPAC Traditional name: 4-(trifluoromethyl)benzenecarboximidamide dihydrate hydrochloride
• Synonyms: 4-(Trifluoromethyl)benzamidine hydrochloride dihydrate; 4-(Trifluoromethyl)benzamidine hydrochloride dihydrate 97%

Database IDs

• CAS Number: 175278-62-3
• MDL Number: MFCD00122370
• PubChem SID: 160972561
• PubChem CID: 44630771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6437505
• LogD (pH = 7.4): -0.63248485
• Log P: 1.7715628
• Molar Refractivity: 53.7042 cm^3
• Polarizability: 15.206565 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false