Phthalide supplier | CasNO.87-41-2

Name
Phthalide
EINECS 201-744-0
CAS No. 87-41-2
Article Data561
CAS DataBase
Density 1.265 g/cm³
Solubility sparingly soluble in water
Melting Point 71-74 °C(lit.)
Formula C₈H₆O₂
Boiling Point 289.999 °C at 760 mmHg
Molecular Weight 134.134
Flash Point 124.844 °C
Transport Information
Appearance White to light beige crystalline powder
Safety 26-36-24/25-37/39
Risk Codes 36-36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Phthalolactone;Phthalide(6CI,8CI);1-Phthalanone;2-Benzofuran-1(3H)-one;2-Hydroxymethylbenzoic acid g-lactone;3H-Isobenzofuran-1-one;NSC 1469;
PSA 26.30000
LogP 1.35700

Synthetic route

: 612-14-6
phthalyl alcohol

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With (CH3)5C5*Ir(-OCH2C(C6H5)2NH-) In acetone at 20℃; for 4h;	100%
With sodium bromate; hydrogen bromide In acetic acid at 35℃; for 5h;	99%
With periodic acid; pyridinium chlorochromate In acetonitrile at 0 - 20℃; for 2h;	99%

: 643-79-8
o-phthalic dicarboxaldehyde

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With calcium oxide In benzene at 39.84℃; for 0.25h; Tishchenko reaction;	100%
[La2(tBu2pz)6] In benzene-d6 at 21℃; Tishchenko reaction;	100%
With [(ImDippN)Th{N(SiMe3)2}3] In benzene-d6 at 20℃; for 6h;	100%

: 201230-82-2
carbon monoxide

: 5159-41-1
2-iodobenzyl alcohol

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With potassium carbonate; bis-triphenylphosphine-palladium(II) chloride In N,N-dimethyl-formamide at 60℃; under 760 Torr; for 72h;	100%
With N-ethyl-N,N-diisopropylamine; C50H42O2P2Pd2; triphenylphosphine In toluene at 60℃; for 1.66667h; Conversion of starting material;	100%
With triethylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; palladium dichloride In toluene at 80℃; under 760.051 Torr; for 4h;	97%

: 95-47-6
o-xylene

A: 87-41-2
2-benzofuran-1(3H)-one

B: 85-44-9
phthalic anhydride

Conditions

Conditions	Yield
With oxygen at 340 - 360℃; Product distribution / selectivity;	A 0.01% B 100%
With oxygen at 340 - 360℃;	A 0.1% B 100%
With oxygen at 340 - 360℃;	A 0.03% B 100%

Reaxys ID: 11463934: Reaxys ID: 11463934

A: 87-41-2
2-benzofuran-1(3H)-one

B: 85-44-9
phthalic anhydride

C: 130-15-4
[1,4]naphthoquinone

Conditions

Conditions	Yield
With oxygen at 340 - 360℃; Product distribution / selectivity;	A 0.01% B 100% C 0.02%
With oxygen at 340 - 360℃;	A 0.03% B 100% C 0.05%
With oxygen at 340 - 360℃;	A 0.01% B 100% C 0.01%

...Expand

Reaxys ID: 11463934: Reaxys ID: 11463934

A: 87-41-2
2-benzofuran-1(3H)-one

B: 85-44-9
phthalic anhydride

Conditions

Conditions	Yield
With oxygen at 340 - 360℃;	A 0.01% B 100%
With oxygen at 340 - 360℃;	A 0.01% B 100%

Reaxys ID: 11464679: Reaxys ID: 11464679

A: 87-41-2
2-benzofuran-1(3H)-one

B: 85-44-9
phthalic anhydride

C: 130-15-4
[1,4]naphthoquinone

Conditions

Conditions	Yield
With oxygen at 354 - 357℃;	A 0.2% B 100% C 0.15%

...Expand

: 88-95-9
Phthaloyl dichloride

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With triethylsilane; iron(III)-acetylacetonate at 60℃; for 0.666667h;	99%
With triethylsilane; iron(III)-acetylacetonate at 60℃; for 0.666667h; other catalysts: Co(acac)2, Ni(acac)2; same reaction of iso- and terephthaloyl chloride;	99%
With tricyclohexylborane at 300℃; for 2h;	11.5%

: 496-14-0
1,3-dihydroisobenzofuran

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With chromium(VI) oxide; periodic acid In acetonitrile at 20℃; for 0.25h;	99%
With oxygen In dimethyl sulfoxide at 20℃; under 760.051 Torr; for 24h; Irradiation;	99%
With tert.-butylhydroperoxide; 0.5C34H18N16(4-)2H2O2Cu(1+)*C3H7NO In water at 20℃; for 6h; Reagent/catalyst; Time; Sonication;	97%

: 85-44-9
phthalic anhydride

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With Li(1+)*C12H28AlO3(1-) In tetrahydrofuran; hexane at -78℃; for 1h;	98%
With lithium borohydride In tetrahydrofuran for 0.25h;	91%
With 4-butanolide; cyclohexane; hydrogen at 180℃; under 30003 Torr; for 4h; Catalytic behavior; Reagent/catalyst; Time; Autoclave;	89.6%

: 496-14-0
1,3-dihydroisobenzofuran

A: 87-41-2
2-benzofuran-1(3H)-one

B: 59868-79-0
1,3-dihydroisobenzofuran-1-ol

Conditions

Conditions	Yield
With cobalt(III) acetylacetonate; oxygen In ethyl acetate at 70℃; for 24h;	A 98% B 1%

: 7,7a-dihydro-3H-3a,6-epoxyisobenzofuran-1(6H)-one

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With methanesulfonic acid; acetic anhydride at 80℃; Temperature; Reagent/catalyst;	98%
With sulfuric acid; acetic anhydride at 0 - 80℃; for 1h;

: 119-67-5
o-carboxybenzaldehyde

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With (dipyridylamine)Cp*IrOSO3; hydrogen In water at 130℃; under 3750.38 Torr; for 32h;	97%
With formic acid; C20H29ClIrN4(1+)*Cl(1-) In water at 80℃; for 2h; chemoselective reaction;	91%
With sodium tetrahydroborate; nickel(II) phthalocyanine In PEG-400 at 20℃; for 0.333333h; chemoselective reaction;	87%
With iodine; phosphorous acid In 1,2-dichloro-ethane at 60℃; for 13h; Inert atmosphere; Schlenk technique;	86%
Multi-step reaction with 2 steps 1: fluorobenzene / 0.5 h / 46 °C / Microwave irradiation 2: potassium carbonate / fluorobenzene / 0.17 h / 155 °C View Scheme

: 5159-41-1
2-iodobenzyl alcohol

: 623-27-8
terephthalaldehyde,

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
Stage #1: terephthalaldehyde, With palladium 10% on activated carbon; sodium carbonate In isopropyl alcohol at 110℃; for 24h; Inert atmosphere; Stage #2: 2-iodobenzyl alcohol With triphenylphosphine In 1-methyl-pyrrolidin-2-one; isopropyl alcohol at 100℃; for 24h; Catalytic behavior; Solvent; Temperature; Inert atmosphere;	97%
Stage #1: terephthalaldehyde, With palladium 10% on activated carbon; sodium carbonate In isopropyl alcohol at 120℃; for 24h; Inert atmosphere; Stage #2: 2-iodobenzyl alcohol With triphenylphosphine In 1-methyl-pyrrolidin-2-one at 100℃; for 24h; Inert atmosphere;	85%

: 51707-35-8
2-hydroxymethyl-benzoic acid hydrazide

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With t-butyldimethylsiyl triflate; N,N-dimethyl-formamide at 20℃; for 20h;	97%

: 7115-89-1
2-(bromomethyl)benzoic acid

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
Stage #1: 2-(bromomethyl)benzoic acid With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetone for 0.166667h; Stage #2: With methyl iodide In acetone at 20℃; for 4h;	96%
With cesium fluoride In acetonitrile for 10h; Heating;	80%
With sodium hydroxide anschl. Ansaeuern;
In gas at 380℃; Mechanism; Thermodynamic data; Ea(excit.);

: 5698-59-9
benzo[c]thiophene-1,3-dione

A: 87-41-2
2-benzofuran-1(3H)-one

B: 3-hydroxy-2-thiophthalide

Conditions

Conditions	Yield
With sodium tetrahydroborate In tetrahydrofuran at 0 - 20℃; for 1.5h;	A n/a B 96%

: 201230-82-2
carbon monoxide

: 18982-54-2
o-bromobenzyl alcohol

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With tetrabutylammomium bromide; dicobalt octacarbonyl In sodium hydroxide; benzene at 65℃; for 2.5h; Irradiation;	95%
With potassium carbonate; F-CH2Co(CO)4 In methanol at 25℃;	84%
With di-μ-iodobis(tri-t-butylphosphino)dipalladium(l); triethylamine In toluene at 100℃; under 900.09 Torr; for 12h;	82 %Chromat.

: 96-09-3
styrene oxide

: 18982-54-2
o-bromobenzyl alcohol

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With 5%-palladium/activated carbon; sodium fluoride In 1,4-dioxane at 150℃; for 24h;	94%

: 292638-84-7
styrene

: 18982-54-2
o-bromobenzyl alcohol

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With 5%-palladium/activated carbon; sodium fluoride; 3-chloro-benzenecarboperoxoic acid In 1,4-dioxane at 150℃; for 24h;	94%

: 21483-54-5
4,7-dihyrophthalide

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene for 14h; Ambient temperature;	92%

: 15226-74-1, 61091-28-9, 61117-58-6
dicobalt octacarbonyl

: 64-17-5
ethanol

: 18982-54-2
o-bromobenzyl alcohol

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With dmap; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In toluene at 90℃; for 0.5h; Microwave irradiation;	92%

...Expand

: 612-14-6
phthalyl alcohol

A: 87-41-2
2-benzofuran-1(3H)-one

B: 638-37-9
butanedial

Conditions

Conditions	Yield
With 1-methyl-1H-imidazole; [2,2]bipyridinyl; tetrakis(acetonitrile)copper(I) trifluoromethanesulfonate; 9-azabicyclo<3.3.1>nonane-N-oxyl In acetonitrile at 22℃; for 2h;	A 92% B 8%

: 84-66-2
Diethyl phthalate

A: 87-41-2
2-benzofuran-1(3H)-one

B: 612-14-6
phthalyl alcohol

Conditions

Conditions	Yield
With sodium tetrahydroborate In methanol; tert-butyl alcohol Heating;	A 9% B 91%
With sodium tetrahydroborate In methanol; tert-butyl alcohol Heating;	A 8% B 91%
With diisobutylaluminium hydride In dichloromethane; toluene at -30 - 20℃; for 1h; Inert atmosphere; regioselective reaction;	A 68% B 10%
With diisobutylaluminium hydride In dichloromethane; toluene at -30 - 20℃; for 1h; Temperature; Inert atmosphere; regioselective reaction;	A 30% B 60%

: 612-20-4
2-(hydroxymethyl)benzoic acid

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With oxygen In water at 80℃; for 12h; Reagent/catalyst; Sealed tube;	90%
With copper(II) oxide; zinc In water at 250℃; for 2h;	17%
With water

: 85719-69-3
2-[(Diisopropoxy-methyl-silanyl)-methyl]-benzoic acid methyl ester

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With peracetic acid; potassium fluoride In N,N-dimethyl-formamide for 18h; Ambient temperature;	90%

: 65-85-0
benzoic acid

: 74-95-3
1,2-dibromomethane

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate; palladium diacetate at 140℃; for 36h;	90%
With dipotassium hydrogenphosphate; palladium diacetate at 130℃; for 36h;	87%
With palladium diacetate for 36h; Alkaline conditions; Heating;

: 612-16-8
(2-methoxyphenyl)methanol

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With tungsten(VI) oxide monohydrate; dihydrogen peroxide In water; tert-butyl alcohol at 80℃; for 24h;	90%

: 6295-21-2
3-chloro-1(3H)-isobenzofuranone

: 87-41-2
2-benzofuran-1(3H)-one

Conditions

Conditions	Yield
With triethylamine; nickel In tetrahydrofuran	89%
With hydrogen In Pt on charcoal; 5,5-dimethyl-1,3-cyclohexadiene
With sodium acetate; palladium In acetic acid

: 643-79-8
o-phthalic dicarboxaldehyde

: 98-80-6
phenylboronic acid

A: 87-41-2
2-benzofuran-1(3H)-one

B: 5398-11-8
3-phenylphthalide

Conditions

Conditions	Yield
With potassium carbonate; 1,2-bis-(diphenylphosphino)ethane; cobalt(II) iodide In tetrahydrofuran at 80℃; for 12h; Inert atmosphere;	A 10% B 89%
With 1,10-Phenanthroline; potassium carbonate; cobalt(II) chloride In acetonitrile at 80℃; for 12h; Inert atmosphere;	A 65% B 36%

...Expand

: 87-41-2
2-benzofuran-1(3H)-one

: 75-16-1
methylmagnesium bromide

: 55549-01-4
α,α-dimethyl-o-xylene α,α'-diol

Conditions

Conditions	Yield
at -78 - 20℃;	100%
In tetrahydrofuran; diethyl ether at 30℃; for 12.5h;	88%
unter Wasserabgabe entsteht 1.1-Dimethyl-phthalan;

: 87-41-2
2-benzofuran-1(3H)-one

: 74-89-5
methylamine

: 5342-91-6
2-methylisoindolin-1-one

Conditions

Conditions	Yield
In water at 220℃; under 114000 Torr; for 4h;	100%
With ethanol at 220℃;
In 5,5-dimethyl-1,3-cyclohexadiene

: 87-41-2
2-benzofuran-1(3H)-one

: 612-14-6
phthalyl alcohol

Conditions

Conditions	Yield
With sodium aluminum tetrahydride In tetrahydrofuran at 0℃; for 0.25h;	100%
With dimethyl zinc(II); sodium hydride In tetrahydrofuran at 0℃; for 6h;	100%
With lithium aluminium tetrahydride In tetrahydrofuran at 25℃; under 760.051 Torr; for 16h; Inert atmosphere;	99%

: 87-41-2
2-benzofuran-1(3H)-one

: 100-53-8
phenylmethanethiol

: 1218-59-3
2-<(Benzylthio)methyl>benzoic acid

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide; mineral oil for 45h; Reflux;	100%
With sodium hydride In N,N-dimethyl-formamide for 24h; Heating;	99%
	58%
With sodium ethanolate In ethanol

: 67-56-1
methanol

: 87-41-2
2-benzofuran-1(3H)-one

: 34040-62-5
o-(chloromethyl)benzoic acid methyl ester

Conditions

Conditions	Yield
Stage #1: 2-benzofuran-1(3H)-one With boron trifluoride diethyl etherate; N-benzyl-N,N,N-triethylammonium chloride In xylene at 100℃; Stage #2: With thionyl chloride In xylene at 100 - 132℃; for 3h; Stage #3: methanol at 50 - 60℃; for 2h;	100%
Stage #1: 2-benzofuran-1(3H)-one With chloro(triphenyl)phosphonium chloride at 180℃; for 2h; Stage #2: methanol With pyridine for 1h;
With pyridine; dichlorotriphenylphosphorane at 180℃;

: 87-41-2
2-benzofuran-1(3H)-one

: lithium 3-oxo-1,3-dihydroisobenzofuran-1-carboxylate

Conditions

Conditions	Yield
In tetrahydrofuran; hexane	100%

: 87-41-2
2-benzofuran-1(3H)-one

: 437-81-0
2,6-difluorobenzaldehyde

: 2-(2,6-difluorophenyl)-1,3-dioxoindane

Conditions

Conditions	Yield
With sodium methylate In methanol for 2h; Reflux;	100%

: 87-41-2
2-benzofuran-1(3H)-one

: 74-89-5
methylamine

: 39976-03-9
2-(hydroxymethyl)-N-methylbenzamide

Conditions

Conditions	Yield
In methanol for 36h;	99.5%

: 87-41-2
2-benzofuran-1(3H)-one

: 824-94-2
p-methoxybenzyl chloride

: 4-methoxybenzyl 2-(hydroxymethyl)benzoate

Conditions

Conditions	Yield
Stage #1: 2-benzofuran-1(3H)-one With sodium hydroxide In water at 20℃; for 3h; Stage #2: p-methoxybenzyl chloride In N,N-dimethyl-formamide at 80℃; for 1h;	99%
Stage #1: 2-benzofuran-1(3H)-one With water; sodium hydroxide In tetrahydrofuran at 20℃; for 3h; Stage #2: p-methoxybenzyl chloride In N,N-dimethyl-formamide at 80℃; for 1h;

: 87-41-2
2-benzofuran-1(3H)-one

: 25015-63-8
4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane

: 1,2-bis(((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy)methyl)benzene

Conditions

Conditions	Yield
With ToMMgMe at 24.84℃; for 1h;	99%
With C12H36MgN2Si4 In neat (no solvent) at 20℃; for 0.25h; Catalytic behavior; Reagent/catalyst; Solvent; Inert atmosphere; Schlenk technique;	99%
With C42H50Mg2N4 In neat (no solvent) at 25℃; for 1h; Glovebox; Schlenk technique; Inert atmosphere;	99 %Spectr.

: 87-41-2
2-benzofuran-1(3H)-one

: 5815-08-7
tert-Butoxybis(dimethylamino)methane

: 89968-08-1
3-isobenzofuran-1(3H)-one

Conditions

Conditions	Yield
at 135℃; for 0.5h;	98%

: 87-41-2
2-benzofuran-1(3H)-one

: 2052-49-5
tetra(n-butyl)ammonium hydroxide

: 93612-81-8
tetra-n-butylammonium 2-(hydroxymethyl)benzoate

Conditions

Conditions	Yield
for 0.5h;	98%
With water for 1.5h; Heating;	39 g
In water for 1.5h; Heating;

: 87-41-2
2-benzofuran-1(3H)-one

: 123-72-8
butyraldehyde

: 168288-19-5
3-hydroxybutyl phthalide

Conditions

Conditions	Yield
Stage #1: 2-benzofuran-1(3H)-one With lithium diisopropyl amide In tetrahydrofuran at -78℃; Stage #2: butyraldehyde In tetrahydrofuran	98%
With lithium diisopropyl amide 1.) THF, -78 deg C, 10 min, 2.) THF, -78 deg C, 1-2 h; Yield given. Multistep reaction;

: 87-41-2
2-benzofuran-1(3H)-one

: 109-73-9
N-butylamine

: 39976-06-2
N-butyl-2-hydroxymethylbenzamide

Conditions

Conditions	Yield
In neat (no solvent) at 40℃; for 3h;	98%

: 87-41-2
2-benzofuran-1(3H)-one

: α-carboxy-α'-hydroxy-o-xylene sodium salt

Conditions

Conditions	Yield
With sodium hydroxide In water for 2h; Reflux;	98%

: 87-41-2
2-benzofuran-1(3H)-one

: 6940-49-4
3-Bromophthalide

Conditions

Conditions	Yield
With N-Bromosuccinimide In tetrachloromethane	97%
With N-Bromosuccinimide In tetrachloromethane for 0.666667h; Bromination; Irradiation;	94%
With N-Bromosuccinimide In tetrachloromethane for 0.666667h; Irradiation;	94%

: 87-41-2
2-benzofuran-1(3H)-one

: 59868-79-0
1,3-dihydroisobenzofuran-1-ol

Conditions

Conditions	Yield
With diisobutylaluminium hydride In hexane; dichloromethane at -78℃; for 1.5h;	97%
With diisobutylaluminium hydride	91%
With diisobutylaluminium hydride In dichloromethane at -78℃;	70%

Phthalide Consensus Reports

Reported in EPA TSCA Inventory.

Phthalide Specification

The Phthalide, with the CAS registry number 87-41-2, is also known as 1(3H)-Isobenzofuranone. Its EINECS registry number is 201-744-0. This chemical's molecular formula is C₈H₆O₂ and molecular weight is 134.13. What's more, its IUPAC name is called 3H-2-Benzofuran-1-one. Phthalide is a lactone that serves as the core chemical structure for a variety of more complex chemical compounds including dyes, fungicides and natural oils.

Physical properties about Phthalide are: (1)ACD/LogP: 1.029; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.03; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 3.56; (6)ACD/BCF (pH 7.4): 3.56; (7)ACD/KOC (pH 5.5): 86.43; (8)ACD/KOC (pH 7.4): 86.43; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 35.551 cm³; (15)Molar Volume: 106.065 cm³; (16)Polarizability: 14.094×10^-24cm³; (17)Surface Tension: 47.17 dyne/cm; (18)Density: 1.265 g/cm³; (19)Flash Point: 124.844 °C; (20)Enthalpy of Vaporization: 52.934 kJ/mol; (21)Boiling Point: 289.999 °C at 760 mmHg; (22)Vapour Pressure: 0.0020 mmHg at 25 °C.

Preparation of Phthalide: this chemical can be prepared by 2-methyl-benzoic acid. This reaction needs reagents sodium bromate, sodium hydrogen sulfite and solvents ethyl acetate, H₂O at temperature of 20 °C. The reaction time is 40 hours. The yield is 63 %.

Phthalide can be prepared by 2-methyl-benzoic acid.

Uses of Phthalide: (1)it is mainly used as intermediates in organic synthesis; (2) it is used to produce other chemicals. For example, it can react with methylmagnesium bromide to get 2-(a-hydroxy-isopropyl)-benzyl alcohol. The reaction occurs with diethyl ether at temperature of 20 °C. The yield is 100 %.

Phthalide can react with methylmagnesium bromide to get 2-(a-hydroxy-isopropyl)-benzyl alcohol.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. You must avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OCc2ccccc12
(2) InChI: InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
(3) InChIKey: WNZQDUSMALZDQF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD	intraperitoneal	> 500mg/kg (500mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 25, 1953.

Product Name

Phthalide

Synthetic route

Phthalide Consensus Reports

Phthalide Specification

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