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67129-08-2 molecular structure
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2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide

ChemBase ID: 156911
Molecular Formular: C14H16ClN3O
Molecular Mass: 277.74934
Monoisotopic Mass: 277.09818983
SMILES and InChIs

SMILES:
Cc1cccc(c1N(Cn1cccn1)C(=O)CCl)C
Canonical SMILES:
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1
InChI:
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
InChIKey:
STEPQTYSZVCJPV-UHFFFAOYSA-N

Cite this record

CBID:156911 http://www.chembase.cn/molecule-156911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide
IUPAC Traditional name
metazachlor
Synonyms
2-Chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide
Butisan
Butisan 400SC
Butisan S
Methazachlor
Pree
Sultan
Metazachlor
Metazachlor
吡唑草胺
CAS Number
67129-08-2
EC Number
266-583-0
MDL Number
MFCD00055509
Beilstein Number
621550
PubChem SID
162251048
PubChem CID
49384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.64854  H Acceptors
H Donor LogD (pH = 5.5) 2.9787953 
LogD (pH = 7.4) 2.9788895  Log P 2.9788907 
Molar Refractivity 86.6744 cm3 Polarizability 28.81046 Å3
Polar Surface Area 38.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
72-74°C expand Show data source
74-78 °C expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
AB5442000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H410 expand Show data source
GHS Precautionary statements
P273-P280-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
passes test for identity (NMR) expand Show data source
Empirical Formula (Hill Notation)
C14H16ClN3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 36155 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - M225855 external link
A chloroacetanilide herbicide used on vegetable crops.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Matthies, M., et al.: Environ. Sci. Technol., 43, 9223 (2009)
  • • Hollender, J., et al.: Environ. Sci. Technol., 43, 7862 (2009)
  • • Dresen, S., et al.: Anal. Bioanal. Chem., 396, 2425 (2009)
  • • Liu, B., et al.: J. Agric. Food Chem., 58, 2673 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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