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CAS No.: | 13730-98-8 |
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Name: | Sodium 4-chlorophenoxyacetate |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H6ClNaO3 |
Molecular Weight: | 208.577 |
Synonyms: | Aceticacid, (4-chlorophenoxy)-, sodium salt (9CI);Acetic acid, (p-chlorophenoxy)-,sodium salt (8CI);Parafen;Sodiump-chlorophenoxyacetate;p-Chlorophenoxyacetic acid sodium salt; |
EINECS: | 237-299-4 |
Melting Point: | 156.5oC |
Boiling Point: | 315.2 °C at 760 mmHg |
Flash Point: | 144.4 °C |
Risk Codes: | 36/37/38 |
Safety: | 36/37/39 |
PSA: | 49.36000 |
LogP: | 0.46870 |
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The Sodium 4-chlorophenoxyacetate with cas registry number of 13730-98-8, has the systematic name of sodium (4-chlorophenoxy)acetate. It has the related registry number of 122-88-3 (Parent). Its system generated number is 0013730988. And it is also named acetic acid, 2-(4-chlorophenoxy)-, sodium salt (1:1).
Physical properties about this chemical are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): -1.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.22; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å2; (13)Enthalpy of Vaporization: 58.74 kJ/mol; (14)Vapour Pressure: 0.000188 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-(4-chloro-phenoxy)-ethanol. This reaction will need reagent O2, 1.3 N NaOH and catalyst Pd/C, Bi(NO3)3*5H2O. The reaction time is 1.25 hour(s) with reaction temperature of 90 ℃. The yield is about 94%.
Uses of p-Chloropropiophenone: it can be used to produce 6-bromo-3-(4-chloro-phenoxy)-chromen-2-one. This reaction will need reagent Ac2O. The yield is about 34.8%.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].Clc1ccc(OCC([O-])=O)cc1;
(2)InChI: InChI=1/C8H7ClO3.Na/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1;
(3)InChIKey: CETFXLWWGIUWAI-REWHXWOFAF;
(4)Std. InChI: InChI=1S/C8H7ClO3.Na/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1;
(5)Std. InChIKey: CETFXLWWGIUWAI-UHFFFAOYSA-M
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 1788mg/kg (1788mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Zhurnal Eksperimental'noi i Klinicheskoi Meditsiny. Journal of Experimental and Clinical Medicine. Vol. 25, Pg. 339, 1985. |
rat | LD50 | oral | 3735mg/kg (3735mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Zhurnal Eksperimental'noi i Klinicheskoi Meditsiny. Journal of Experimental and Clinical Medicine. Vol. 25, Pg. 339, 1985. |