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25140-90-3 molecular structure
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2-(2,6-dichlorophenoxy)propanoic acid

ChemBase ID: 167160
Molecular Formular: C9H8Cl2O3
Molecular Mass: 235.06402
Monoisotopic Mass: 233.98504948
SMILES and InChIs

SMILES:
c1ccc(c(c1Cl)OC(C)C(=O)O)Cl
Canonical SMILES:
CC(C(=O)O)Oc1c(Cl)cccc1Cl
InChI:
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-6(10)3-2-4-7(8)11/h2-5H,1H3,(H,12,13)
InChIKey:
JTSKVVDMNKQPAO-UHFFFAOYSA-N

Cite this record

CBID:167160 http://www.chembase.cn/molecule-167160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,6-dichlorophenoxy)propanoic acid
IUPAC Traditional name
2-(2,6-dichlorophenoxy)propanoic acid
Synonyms
2-(2,6-Dichlorophenoxy)propanoic Acid
2,6-Dichlorophenoxy-α-propionic Acid
2-(2,6-Dichlorophenoxy)propionic Acid
CAS Number
25140-90-3
PubChem SID
162261293
PubChem CID
91290

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D435905 external link Add to cart
PubChem 91290 external link
Data Source Data ID Price
TRC
D435905 external link Add to cart Please log in.
Data Source Data ID
PubChem 91290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9531932  H Acceptors
H Donor LogD (pH = 5.5) 0.56537116 
LogD (pH = 7.4) -0.40947953  Log P 3.0704114 
Molar Refractivity 52.7093 cm3 Polarizability 20.96806 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D435905 external link
A di-substituted analog of 2-phenoxypropionic acid with inhibitory activity on tillering in rice. It is a degradation product of phenoxy acid herbicides found in groundwater.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Baylis, A.D. et al.: Plant Growth Reg., 10, 205 (1991)
  • • Reitzel, L. et al.: Environ. Sci. Technol., 38, 457 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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