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Name Aceclofenac
EINECS641-844-5
CAS No. 89796-99-6
Density1.455 g/cm³
PSA75.63000
LogP3.98030
Solubility32mg/L(32 oC)
Melting Point149-153 °C
FormulaC₁₆H₁₃Cl₂NO₄
Boiling Point486 °C at 760 mmHg
Molecular Weight354.19
Flash Point247.7 °C
Transport InformationN/A
AppearanceWhite crystalline solid
Safety26-45-60-61
Risk Codes25-36-50/53
Molecular Structure
Hazard SymbolsT,N
SynonymsT,N
Article Data9

Aceclofenac Synthetic route

: 139272-68-7
2-((2,6-dichlorophenyl)amino)phenylacetoxyacetic acid tert-butyl ester

: 89796-99-6
aceclofenac

Conditions

Conditions	Yield
With hydrogenchloride; acetic anhydride; acetic acid In water at 60℃; for 3h; Temperature;	98.5%
With formic acid In acetone at 65℃; for 0.166667h; Reagent/catalyst; Solvent; Temperature; Microwave irradiation;	96.3%
With aluminum (III) chloride; acetic anhydride; acetic acid at 60 - 65℃; for 2.5h; Reagent/catalyst; Temperature; Large scale;	83%
With trifluoroacetic acid In dichloromethane at 20℃; for 7h;	57%
With formic acid at 40℃;

: tert-butyl-[2-(2,6-dichloroanilino) phenyl] acetoxy acetate

: 89796-99-6
aceclofenac

Conditions

Conditions	Yield
With formic acid In toluene at 0 - 35℃; for 2h; Product distribution / selectivity;	95%
With formic acid; trifluoroacetic acid In toluene at 25 - 40℃; for 2.5 - 5.5h; Product distribution / selectivity;
With formic acid In toluene at 0 - 50℃; for 2 - 4.5h; Product distribution / selectivity;

: 100499-89-6
aceclofenac benzyl ester

: 89796-99-6
aceclofenac

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal

: 15307-79-6
diclofenac sodium

: 89796-99-6
aceclofenac

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dimethylformamide 2: H2 / Pd/C View Scheme
Multi-step reaction with 2 steps 1: potassium iodide / acetonitrile / 0.25 h / 30 °C / Microwave irradiation 2: formic acid / acetone / 0.17 h / 65 °C / Microwave irradiation View Scheme
Multi-step reaction with 2 steps 1: potassium iodide / ethanol / 3 h / 61 - 65 °C / Large scale 2: acetic acid; acetic anhydride; aluminum (III) chloride / 2.5 h / 60 - 65 °C / Large scale View Scheme

: C35H29Cl2NO10

: 89796-99-6
aceclofenac

Conditions

Conditions	Yield
With simulated intestinalfluid In methanol at 37℃; pH=7.4; Reagent/catalyst; pH-value; Solvent;

: 66-71-7
1,10-Phenanthroline

: zirconyl nitrate

: 7732-18-5
water

: 89796-99-6
aceclofenac

: C28H22Cl2N3O6Zr(1+)*NO3(1-)*9H2O

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	89.35%

: 89796-99-6
aceclofenac

A: C16H13Cl2NO5

B: C14H11Cl2NO3

C: 15307-78-5
2-[(2,6-dichlorophenyl)amino]phenylacetic acid methyl ester

Conditions

Conditions	Yield
In methanol at 20℃; for 6h; UV-irradiation;	A 7% B 5% C 88%

: 66-71-7
1,10-Phenanthroline

: 6046-93-1
copper(II) acetate monohydrate

: 89796-99-6
aceclofenac

: C28H24Cl2CuN3O6(1+)*C2H3O2(1-)*6H2O

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	80.04%

: 66-71-7
1,10-Phenanthroline

: 6018-89-9
nickel(II) acetate tetrahydrate

: 89796-99-6
aceclofenac

: C28H24Cl2N3NiO6(1+)*C2H3O2(1-)*3H2O

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	78.08%

: 66-71-7
1,10-Phenanthroline

: lanthanide(III)chloride heptahydrate

: 89796-99-6
aceclofenac

: C28H24Cl2LaN3O6(2+)*9H2O*2Cl(1-)

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	76.11%

Aceclofenac Specification

The Aceclofenac, with the CAS registry number 89796-99-6,is also known as 2-[2-[2-(2,6-Dichlorophenyl)aminophenyl]acetyl]oxyacetic acid. It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals;Lipid signaling;Aromatics. Its EINECS number is 202-852-0. This chemical's molecular formula is C16H13Cl2NO4 and molecular weight is 354.19. What's more,Its systematic name is Aceclofenac.It is a White Crystalline Solid which is a non-steroidal anti-inflammatory drug and it is manufactured by Intas Biopharmaceuticals.. Aceclofenac can be used for the relief of pain and inflammation in rheumatoid arthritis, osteoarthritis and ankylosing spondylitis.

Physical properties about Aceclofenac are:
(1)ACD/LogP: 3.807; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 4.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 87.572 cm3; (14)Molar Volume: 243.314 cm3; (15)Polarizability: 34.716 10-24cm3 ; (16)Surface Tension: 59.2470016479492 dyne/cm; (17)Density: 1.456 g/cm3; (18)Flash Point: 247.75 °C; (19)Enthalpy of Vaporization: 79.171 kJ/mol; (20)Boiling Point: 486.043 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:Clc2cccc(Cl)c2Nc1ccccc1CC(=O)OCC(=O)O;
(2)Std. InChI:InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21);
(3)Std. InChIKey:MNIPYSSQXLZQLJ-UHFFFAOYSA-N.

The toxicity data of Aceclofenac are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	130mg/kg (130mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 41, Pg. 1265, 1991.
women	TDLo	oral	20mg/kg/5D-I (20mg/kg)	VASCULAR: STRICTIRA; CJAMGES OM VESSE;S LUNGS, THORAX, OR RESPIRATION: SPUTUM SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"	Annals of Pharmacotherpy. Vol. 29, Pg. 1168, 1995.

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Aceclofenac Synthetic route

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