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Isoxepac
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Name

Isoxepac

 EINECS 611-268-9
CAS No. 55453-87-7 Density 1.349 g/cm3
PSA 63.60000 LogP 2.43710
Solubility N/A Melting Point 130-132oC
Formula C16H12O4 Boiling Point 528.2 °C at 760 mmHg
Molecular Weight 268.269 Flash Point 203.8 °C
Transport Information N/A Appearance Light-yellow to pale-white crystalline powder
Safety 36/37-45 Risk Codes 25-62
Molecular Structure Molecular Structure of 55453-87-7 (Isoxepac) Hazard Symbols T
Synonyms

11-Oxo-6,11-dihydrodibenz[b,e]oxepin-2-aceticacid;6,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acid;Artil;HP 549;NSC 300907;P 720549;

Article Data 15

Isoxepac Synthetic route

55453-89-9

4-(2-carboxybenzyloxy) phenyl acetic acid

55453-87-7

isoxepac

Conditions
ConditionsYield
Stage #1: 4-(2-carboxybenzyloxy) phenyl acetic acid With trifluoroacetic anhydride In chlorobenzene at 20℃; for 4h;
Stage #2: boron trifluoride diethyl etherate In chlorobenzene at -10 - 0℃; for 0.666667h;		96.4%
Stage #1: 4-(2-carboxybenzyloxy) phenyl acetic acid With trifluorormethanesulfonic acid; trifluoroacetic anhydride In toluene at 20 - 35℃; for 1h;
Stage #2: With water In toluene		71.3%
With acetic anhydride at 80 - 90℃; for 2h; Large scale;69.9%
156-38-7

4-hydroxyphenylacetate

85888-81-9

2-(chloromethyl)benzoic acid

55453-87-7

isoxepac

Conditions
ConditionsYield
Stage #1: 4-hydroxyphenylacetate With potassium hydroxide In methanol at 20℃; for 1h; Friedel-Crafts Acylation;
Stage #2: 2-(chloromethyl)benzoic acid In methanol Reflux;
Stage #3: With Eaton′s Reagent at 80℃; for 2h; Reagent/catalyst; Solvent; Concentration;		79.3%
2417-73-4

methyl 2-bromomethylbenzoate

55453-87-7

isoxepac

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: K2CO3, KI / butan-2-one / 24 h / Heating
2: KOH / aq. ethanol / Heating
3: 1.) (CF3CO)2O, 2.) 10percent aq. HCl / 1.) CH2Cl2, reflux, 4 h, 2.) acetone, reflux, 24 h
View Scheme
17138-28-2

(4-hydroxy-phenyl)-acetic acid ethyl ester

55453-87-7

isoxepac

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: K2CO3, KI / butan-2-one / 24 h / Heating
2: KOH / aq. ethanol / Heating
3: 1.) (CF3CO)2O, 2.) 10percent aq. HCl / 1.) CH2Cl2, reflux, 4 h, 2.) acetone, reflux, 24 h
View Scheme

2-(4-Ethoxycarbonylmethyl-phenoxymethyl)-benzoic acid methyl ester

55453-87-7

isoxepac

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: KOH / aq. ethanol / Heating
2: 1.) (CF3CO)2O, 2.) 10percent aq. HCl / 1.) CH2Cl2, reflux, 4 h, 2.) acetone, reflux, 24 h
View Scheme
69031-39-6

4-benzyloxy-3-carboxyphenylacetic acid

55453-87-7

isoxepac

Conditions
ConditionsYield
In methylene chloride-nitromethane; 4-benzyloxy-3-chlorocarbonylphenylacetyl chloride
156-38-7

4-hydroxyphenylacetate

55453-87-7

isoxepac

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium methylate / N,N-dimethyl-formamide; methanol / 120 - 135 °C
1.2: 5 - 10 °C
2.1: acetic acid / 2.5 h / 70 - 75 °C
View Scheme
87-41-2

2-benzofuran-1(3H)-one

55453-87-7

isoxepac

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium methylate / N,N-dimethyl-formamide; methanol / 120 - 135 °C
1.2: 5 - 10 °C
2.1: acetic acid / 2.5 h / 70 - 75 °C
View Scheme
1009378-92-0

4-(2-methoxycarbonylbenzyloxy)phenyl acetic acid

55453-87-7

isoxepac

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride / ethanol / 3 h / Reflux; Large scale
1.2: pH 1 - 2 / Large scale
2.1: acetic anhydride / 2 h / 80 - 90 °C / Large scale
View Scheme
34040-62-5

o-(chloromethyl)benzoic acid methyl ester

55453-87-7

isoxepac

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / ethanol / 24 h / Reflux
2.1: potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride / ethanol / 3 h / Reflux; Large scale
2.2: pH 1 - 2 / Large scale
3.1: acetic anhydride / 2 h / 80 - 90 °C / Large scale
View Scheme

Isoxepac Chemical Properties

Molecular structure of Isoxepac (CAS NO.55453-87-7) is:

Product Name: Isoxepac
CAS Registry Number: 55453-87-7
IUPAC Name: 2-(11-oxo-6H-benzo[c][2]benzoxepin-2-yl)acetic acid
Molecular Weight: 268.26408 [g/mol]
Molecular Formula: C16H12O4
XLogP3: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 4 
Surface Tension: 58.8 dyne/cm
Density: 1.349 g/cm3
Flash Point: 203.8 °C
Enthalpy of Vaporization: 84.52 kJ/mol
Boiling Point: 528.2 °C at 760 mmHg
Vapour Pressure: 5.51E-12 mmHg at 25°C
Product Categories: APIs Intermediate

Isoxepac Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 240mg/kg (240mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 227, Pg. 142, 1977.
mouse LD50 oral 500mg/kg (500mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 227, Pg. 142, 1977.
rabbit LD50 oral 160mg/kg (160mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 227, Pg. 142, 1977.
rat LD50 oral 143mg/kg (143mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 227, Pg.

Isoxepac Specification

 Isoxepac , its cas register number is 55453-87-7. It also can be called 6,11-Dihydro-11-oxodibenz(b,e)oxepin-2-acetic acid ; Arelix ; Artil ; Dibenz(b,e)oxepin-2-acetic acid, 6,11-dihydro-11-oxo- ; Isoxepacum [INN-Latin] .It is a light-yellow to pale-white crystalline powder.

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