CAS No.37418-88-5,1,3-Isobenzofurandione, 4-hydroxy- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	37418-88-5
Name:	1,3-Isobenzofurandione, 4-hydroxy-
Article Data:	23

Formula:	C₈H₄O₄
Molecular Weight:	164.117
Synonyms:	3-Hydroxyphthalicanhydride;4-Hydroxy-2-benzofuran-1,3-dione;4-Hydroxyisobenzofuran-1,3-dione;NSC 80858;
Density:	1.625 g/cm³
Melting Point:	199-202 °C(lit.)
Boiling Point:	365.42 °C at 760 mmHg
Flash Point:	160.238 °C
Appearance:	Beige powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	63.60000
LogP:	0.70280

Synthetic route

: 601-97-8
3-hydroxyphthalic acid

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
at 300℃; Green chemistry;	90%
In acetic anhydride at 80℃; for 2h; Temperature;	80.1%
With dicyclohexyl-carbodiimide In dimethyl sulfoxide at 150℃; for 1h; Solvent; Temperature; Reagent/catalyst;	79.72%

: 100921-73-1, 135414-50-5
1-(2,2-dimethylpropanoyloxy-3,5)-dioxo-exo-10-oxatricyclo<5.2.1.02.6>dec-8-ene

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
With sulfuric acid for 0.0833333h;	90%

: 1583-67-1
3-fluorophthalic acid

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
Stage #1: 3-fluorophthalic acid With copper(l) iodide; potassium hydroxide In N,N-dimethyl-formamide at 100℃; for 6h; Stage #2: With dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 100℃; for 2h; Reagent/catalyst; Solvent; Temperature;	88.2%

: 1-(2,2-dimethylpropionyl)-4,10-dioxatricyclo[5.2.1.02,6]-dec-8-ene-3,5-dione

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
With sulfuric acid at -15℃; for 0.0833333h;	73%

: 135414-50-5
1,3-dioxo-3,3a,7,7a-tetrahydro-4,7-epoxy-2-benzofuran-4(1H)-yl 2,2-dimethyl-propanoate

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
With sulfuric acid at 0 - 15℃; for 0.0833333h;	73%
With sulfuric acid at -30℃; for 0.0833333h;	73%
With sulfuric acid at -15℃; for 0.25h;

: 78136-34-2
1-methoxy-7-oxa-norborn-5-ene-2,3-dicarboxylic acid-anhydride

: 10035-10-6, 12258-64-9
hydrogen bromide

: 64-19-7
acetic acid

: 37418-88-5
3-hydroxyphthalic anhydride

...Expand

: 3588-80-5
5-methoxynaphthalen-1-ol

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: KMnO4; diluted NaOH-solution 2: diluted sulfuric acid; KMnO4 / 0 °C 3: potash / beim Schmelzen 4: 150 °C View Scheme

: 83-56-7
1,5-dihydroxynaphthalene

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: NaOH-solution 2: KMnO4; diluted NaOH-solution 3: diluted sulfuric acid; KMnO4 / 0 °C 4: potash / beim Schmelzen 5: 150 °C View Scheme

: 14963-97-4
3-methoxyphthalic acid

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potash / beim Schmelzen 2: 150 °C View Scheme
Multi-step reaction with 2 steps 1: boron tribromide / dichloromethane / 5 h / 10 - 15 °C 2: dicyclohexyl-carbodiimide / dimethyl sulfoxide / 1 h / 150 °C View Scheme

: 17802-94-7
(2-carboxy-3-methoxy-phenyl)-glyoxylic acid

: 37418-88-5
3-hydroxyphthalic anhydride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: diluted sulfuric acid; KMnO4 / 0 °C 2: potash / beim Schmelzen 3: 150 °C View Scheme

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Specification

The 3-Hydroxyphthalic anhydride, with the CAS registry number 37418-88-5, is also known as 4-Hydroxyisobenzofuran-1,3-dione. It belongs to the product categories of Phthalic Acids, Esters and Derivatives; Anhydride Monomers; Monomers; Polymer Science; Carbonyl Compounds; Carboxylic Acid Anhydrides; Organic Building Blocks. This chemical's molecular formula is C₈H₄O₄ and molecular weight is 164.11. What's more, its systematic name is 4-Hydroxy-2-benzofuran-1,3-dione. This chemical should be sealed and stored in a cool and dry place. It is used to modify proteins.

Physical properties of 3-Hydroxyphthalic anhydride are: (1)ACD/LogP: 1.301; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.23; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 4.88; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 103.31; (8)ACD/KOC (pH 7.4): 8.16; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.6 Å²; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 37.563 cm³; (15)Molar Volume: 100.993 cm³; (16)Polarizability: 14.891×10^-24cm³; (17)Surface Tension: 76.2 dyne/cm; (18)Density: 1.625 g/cm³; (19)Flash Point: 160.238 °C; (20)Enthalpy of Vaporization: 63.578 kJ/mol; (21)Boiling Point: 365.42 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of 3-Hydroxyphthalic anhydride: it can be used to produce 3-ethoxy-phthalic acid by heating. It will need reagent 10 percent sodium hydroxide and solvent H₂O with the reaction time of 24 hours. The yield is about 65%.

3-Hydroxyphthalic anhydride can be used to produce 3-ethoxy-phthalic acid by heating

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(=O)c2cccc(O)c12
(2)Std. InChI: InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
(3)Std. InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	75mg/kg (75mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08845,