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13730-98-8

Basic Information
CAS No.: 13730-98-8
Name: Sodium 4-chlorophenoxyacetate
Article Data: 2
Molecular Structure:
Molecular Structure of 13730-98-8 (Sodium 4-chlorophenoxyacetate)
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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Specification

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.