3,5-bis(trifluoromethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 100476
• Molecular Formular: C9H7ClF6N2
• Molecular Mass: 292.6086992
• Monoisotopic Mass: 292.02019523
• SMILES: N=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N.Cl
• Canonical SMILES: NC(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C9H6F6N2.ClH/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h1-3H,(H3,16,17);1H
• InChIKey: GOCQSQHVIVLYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzenecarboximidamide hydrochloride
• Synonyms: 3,5-Bis(trifluoromethyl)benzenecarboximidamide hydrochloride; 3,5-Bis(trifluoromethyl)benzamidine hydrochloride 97%; 3,5-Bis(trifluoromethyl)benzamidine hydrochloride; 3,5-Bis(trifluoromethyl)benzamidine hydrochloride; 3,5-二(三氟甲基)苯甲胺盐酸盐

Database IDs

• CAS Number: 97603-94-6
• MDL Number: MFCD00276604
• PubChem SID: 162087781
• PubChem CID: 13590400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.23459825
• LogD (pH = 7.4): 0.28245333
• Log P: 2.6494112
• Molar Refractivity: 59.6779 cm^3
• Polarizability: 16.85728 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C; 122-124°C

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%