trichloroethanimidic acid

• ChemBase ID: 104727
• Molecular Formular: C2H2Cl3NO
• Molecular Mass: 162.40238
• Monoisotopic Mass: 160.92019673
• SMILES: OC(=N)C(Cl)(Cl)Cl
• Canonical SMILES: OC(=N)C(Cl)(Cl)Cl
• InChI: InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)
• InChIKey: UPQQXPKAYZYUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroethanimidic acid
• IUPAC Traditional name: trichloroethanimidic acid
• Synonyms: 2,2,2-TRICHLOROACETAMIDE

Database IDs

• CAS Number: 594-65-0
• PubChem SID: 162092304
• PubChem CID: 61144

CALCULATED PROPERTIES

• Acid pKa: -6.0385504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1032346
• LogD (pH = 7.4): -1.1042418
• Log P: -1.1032219
• Molar Refractivity: 40.9171 cm^3
• Polarizability: 11.518849 Å^3
• Polar Surface Area: 44.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02156975

Purity: >97%