N-tert-butyl-2-chloroacetamide

• ChemBase ID: 37660
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(NC(C)(C)C)CCl
• Canonical SMILES: ClCC(=O)NC(C)(C)C
• InChI: InChI=1S/C6H12ClNO/c1-6(2,3)8-5(9)4-7/h4H2,1-3H3,(H,8,9)
• InChIKey: NQVPSGXLCXZSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-chloroacetamide
• IUPAC Traditional name: N-tert-butyl-2-chloroacetamide
• Synonyms: N-(tert-Butyl)-2-chloroacetamide; α-Chloro-N-tert-butylacetamide; 2-Chloro-N-t-butylacetamide; N-Chloroacetyl-tert-butylamine; N-tert-Butyl-2-chloroacetamide; NSC 8361; N-Chloroacetyl-tert-butylamine; N1-(tert-Butyl)-2-chloroacetamide; N-tert-butyl-2-chloroacetamide

Database IDs

• CAS Number: 15678-99-6
• MDL Number: MFCD00032565
• PubChem SID: 161000967
• PubChem CID: 222440

CALCULATED PROPERTIES

• Acid pKa: 13.162207
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7846912
• LogD (pH = 7.4): 0.78469056
• Log P: 0.7846912
• Molar Refractivity: 37.9214 cm^3
• Polarizability: 14.850778 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Partition Coefficient: 1.181
• Hydrophobicity(logP): 0.772

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - C363390

In conjunction to thiocarbamate herbicides prevents the onset of herbicide injury to corn.

REFERENCES

• Pallos, F. et al.; J. Agr. Food Chem. 23, 821 (1975).