2-chloro(2H2)ethan(2H2)amide

• ChemBase ID: 164075
• Molecular Formular: C2H4ClNO
• Molecular Mass: 93.51226
• Monoisotopic Mass: 92.99814143
• SMILES: ClCC(=O)N
• Canonical SMILES: NC(=O)CCl
• InChI: InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
• InChIKey: VXIVSQZSERGHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(^2H₂)ethan(^2H₂)amide
• IUPAC Traditional name: 2-chloro(^2H₂)ethan(^2H₂)amide
• Synonyms: Chloracetamide-d4; Chloroacetamide-d4; KM 101-d4; Mergal AF-d4; Microcide-d4; NSC 54286-d4; NSC 8408-d4; 2-Chloroacetamide-N,N,2,2-d4; 2-Chloroacetamide-d4; α-Chloroacetamide-d4; 2-Chloroacetamide-d4

Database IDs

• CAS Number: 122775-20-6
• PubChem SID: 162258210
• PubChem CID: 12231217

CALCULATED PROPERTIES

• Acid pKa: 12.885121
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4929445
• LogD (pH = 7.4): -0.49294326
• Log P: -0.4929445
• Molar Refractivity: 19.2191 cm^3
• Polarizability: 7.590148 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 117-119°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C353502

Labelled 2-Chloroacetamide (C353500). A component of herbicidal mixtures of cellulose biosynthesis inhibitors with VLCFA inhibitors. The deuterium label on the nitrogen will exchange away when polar protic solvents are used.

REFERENCES

• Aptula, A., et al.: Chem. Res. Toxicol., 19, 1097 (2006)
• Chan, K., et al.: J. Appl. Toxicol., 28, 608 (2006)