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2702-72-9 molecular structure
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sodium 2-(2,4-dichlorophenoxy)acetate hydrate

ChemBase ID: 153669
Molecular Formular: C8H7Cl2NaO4
Molecular Mass: 261.03455
Monoisotopic Mass: 259.96190835
SMILES and InChIs

SMILES:
c1cc(c(cc1Cl)Cl)OCC(=O)[O-].O.[Na+]
Canonical SMILES:
[O-]C(=O)COc1ccc(cc1Cl)Cl.O.[Na+]
InChI:
InChI=1S/C8H6Cl2O3.Na.H2O/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;;/h1-3H,4H2,(H,11,12);;1H2/q;+1;/p-1
InChIKey:
LNSAEWXPCBLGDX-UHFFFAOYSA-M

Cite this record

CBID:153669 http://www.chembase.cn/molecule-153669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-(2,4-dichlorophenoxy)acetate hydrate
IUPAC Traditional name
sodium 2,4-dichlorophenoxyacetate hydrate
Synonyms
Sodium 2-(2,4-dichlorophenoxy)acetate hydrate
Sodium 2,4-dichlorophenoxyacetate monohydrate
2,4-D sodium salt monohydrate
(2,4-Dichlorophenoxy)acetic acid sodium salt monohydrate
2,4-D 钠盐 一水合物
CAS Number
2702-72-9
7084-86-8
MDL Number
MFCD01311802
PubChem SID
24894042
162247808
PubChem CID
23670745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23670745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.81042  H Acceptors
H Donor LogD (pH = 5.5) -0.13017285 
LogD (pH = 7.4) -0.99157256  Log P 2.5016472 
Molar Refractivity 59.0525 cm3 Polarizability 19.013548 Å3
Polar Surface Area 49.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-41-43-51/53 expand Show data source
Safety Statements
24/25-26-36/37/39-46-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95+% expand Show data source
Suitability
plant cell culture tested expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C8H5Cl2NaO3 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D6679 external link
Application
2,4-Dichlorophenoxyacetic acid (2,4-D) is a synthetic auxin (plant hormone) used in plant cell culture media such as Murashige and Skoog media. 2,4-D is also a widely used herbicide.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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