trichloroethanimidamide

• ChemBase ID: 117095
• Molecular Formular: C2H3Cl3N2
• Molecular Mass: 161.41762
• Monoisotopic Mass: 159.93618115
• SMILES: C(C(=N)N)(Cl)(Cl)Cl
• Canonical SMILES: NC(=N)C(Cl)(Cl)Cl
• InChI: InChI=1S/C2H3Cl3N2/c3-2(4,5)1(6)7/h(H3,6,7)
• InChIKey: FJKHRICFMSYVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroethanimidamide
• IUPAC Traditional name: trichloroethanimidamide
• Synonyms: 2,2,2-trichloroethanimidamide

Database IDs

• CAS Number: 2533-68-8
• MDL Number: MFCD00624210
• PubChem SID: 162102007
• PubChem CID: 35608

CALCULATED PROPERTIES

• Acid pKa: 19.704967
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6746939
• LogD (pH = 7.4): 0.7902353
• Log P: 0.7919283
• Molar Refractivity: 42.5746 cm^3
• Polarizability: 12.108268 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.01308

Product Information

• Purity: 95+%