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122775-20-6 molecular structure
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2-chloro(2H2)ethan(2H2)amide

ChemBase ID: 164075
Molecular Formular: C2H4ClNO
Molecular Mass: 93.51226
Monoisotopic Mass: 92.99814143
SMILES and InChIs

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

Cite this record

CBID:164075 http://www.chembase.cn/molecule-164075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
122775-20-6
PubChem SID
162258210
PubChem CID
12231217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C353502 external link Add to cart
PubChem 12231217 external link
Data Source Data ID Price
TRC
C353502 external link Add to cart Please log in.
Data Source Data ID
PubChem 12231217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.885121  H Acceptors
H Donor LogD (pH = 5.5) -0.4929445 
LogD (pH = 7.4) -0.49294326  Log P -0.4929445 
Molar Refractivity 19.2191 cm3 Polarizability 7.590148 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
117-119°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C353502 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aptula, A., et al.: Chem. Res. Toxicol., 19, 1097 (2006)
  • • Chan, K., et al.: J. Appl. Toxicol., 28, 608 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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