trichloroacetamide

• ChemBase ID: 90616
• Molecular Formular: C2H2Cl3NO
• Molecular Mass: 162.40238
• Monoisotopic Mass: 160.92019673
• SMILES: NC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: NC(=O)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: trichloroacetamide
• IUPAC Traditional name: trichloroacetamide
• Synonyms: Trichloroacetamide; 2,2,2-Trichloroacetamide; 2,2,2-trichloroacetamide; Trichloroacetamide; 2,2,2-三氯乙酰胺; 三氯乙酰胺

Database IDs

• CAS Number: 594-65-0
• EC Number: 209-849-3
• MDL Number: MFCD00008009
• Beilstein Number: 1754028
• PubChem SID: 24853011; 162077406
• PubChem CID: 61144

CALCULATED PROPERTIES

• Acid pKa: 7.2535477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.72876745
• LogD (pH = 7.4): 0.90418273
• Log P: 0.7221001
• Molar Refractivity: 29.9805 cm^3
• Polarizability: 11.55584 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141 °C(lit.); 139-141°C; 140-144°C; 141 - 143°C
• Boiling Point: 238-240 °C(lit.); 238-240°C/760mm; 238-240°C
• Hydrophobicity(logP): 1.315

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: AC9275000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 99%
• Linear Formula: Cl3CCONH2

DETAILS

MP Biomedicals - 05219015

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 217344

Packaging
5, 25 g in glass bottle

REFERENCES

• Mono N-alkylation (phase-transfer) by bromocarboxylic esters leads to amino acids: J. Org. Chem ., 57, 1603 (1992). Compare 2,2,2-Trifluoroacetamide, A14451.