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3-Isochromanone
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Name

3-Isochromanone

 EINECS 224-493-9
CAS No. 4385-35-7 Density 1.196 g/cm3
PSA 26.30000 LogP 1.28590
Solubility 易溶于丙酮,甲醇,二氯乙烷等有机溶剂 Melting Point 80-82 °C(lit.)
Formula C9H8O2 Boiling Point 332.6 °C at 760 mmHg
Molecular Weight 148.161 Flash Point 137.7 °C
Transport Information N/A Appearance WHITE CRYSTALLINE POWDER
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4385-35-7 (3-ISOCHROMANONE) Hazard Symbols IrritantXi
Synonyms

3-Isochromanone(8CI);Acetic acid, (a-hydroxy-o-tolyl)-, d-lactone (7CI);1H-2-Benzopyran-3(4H)-one;2-Hydroxymethylphenylaceticacid lactone;3,6-Dihydro-4,5-benzo-2-pyrone;Benzeneacetic acid,2-(hydroxymethyl)-, d-lactone;NSC 160530;

Article Data 68

3-Isochromanone Synthetic route

201230-82-2

carbon monoxide

74785-02-7

(2-(bromomethyl)phenyl)methanol

4385-35-7

isochroman-3-one

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine; C52H46O2P2Pd2; triphenylphosphine In toluene at 60℃; under 760.051 Torr; for 2.16667h; Conversion of starting material;100%
With potassium carbonate; bis-triphenylphosphine-palladium(II) chloride In tetrahydrofuran at 25℃; under 760 Torr; for 24h;71%
91-13-4

α,α'-dibromo-o-xylene

4385-35-7

isochroman-3-one

Conditions
ConditionsYield
In tert-butyl alcohol95.1%
Multi-step reaction with 3 steps
1: methanol
2: zinc chloride; tetrachloromethane / Erhitzen des Reaktionsprodukts mit Kaliumcyanid in wss. Aethanol
3: aqueous sulfuric acid
View Scheme
98590-71-7

α-chloro-α'-cyano-o-xylene

A

4385-35-7

isochroman-3-one

B

67519-22-6

α-hydroxy-α'-cyano-o-xylene

Conditions
ConditionsYield
With hydrogenchloride In water at 150℃; under 3677.86 Torr; for 3h;A 95%
B n/a
615-13-4

2-indanone

4385-35-7

isochroman-3-one

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 240h;90%
With 3-chloro-benzenecarboperoxoic acid In dichloromethane for 24h; Ambient temperature;90%
With 3-chloro-benzenecarboperoxoic acid In dichloromethane90%
201230-82-2

carbon monoxide

612-14-6

phthalyl alcohol

A

4385-35-7

isochroman-3-one

B

95-47-6

o-xylene

C

644-36-0

o-methylphenylacetic acid

Conditions
ConditionsYield
With hydrogen iodide; tetrakis(triphenylphosphine) palladium(0) In acetone at 90℃; under 68400 Torr; for 42h; Carbonylation; reduction;A 88%
B n/a
C 9%
With hydrogen iodide; tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane at 120℃; under 68400 Torr; for 42h; Carbonylation; reduction;A 13%
B n/a
C 52%
201230-82-2

carbon monoxide

612-12-4

o-Xylylene dichloride

4385-35-7

isochroman-3-one

Conditions
ConditionsYield
With water; N-ethyl-N,N-diisopropylamine In tert-Amyl alcohol at 40 - 70℃; under 3087.28 - 3475.15 Torr; Product distribution / selectivity;84.53%
With water; N-ethyl-N,N-diisopropylamine In tert-Amyl alcohol at 70℃; under 1551.49 Torr; Product distribution / selectivity;80.95%
With water; N-ethyl-N,N-diisopropylamine; triphenylphosphine; palladium dichloride In tert-Amyl alcohol at 70 - 75℃; under 3863.02 Torr; for 4h; Product distribution / selectivity;75.4%
With water; N-ethyl-N,N-diisopropylamine; hydrogen tetrachloropalladate; triphenylphosphine In tert-Amyl alcohol at 70℃; under 3102.97 - 3863.02 Torr; for 2 - 4h; Product distribution / selectivity;69.9%
95335-46-9

2-chloromethylphenylacetic acid

4385-35-7

isochroman-3-one

Conditions
ConditionsYield
With sodium hydrogencarbonate In water at 50℃; for 0.5h; Temperature;84.1%
With hydrogenchloride; potassium hydrogencarbonate In fluorobenzene; cyclohexane
With potassium hydrogencarbonate In water at 50℃; pH=7.2; pH-value; Temperature; Reagent/catalyst;39 g
75-85-4

tert-Amyl alcohol

612-12-4

o-Xylylene dichloride

4385-35-7

isochroman-3-one

Conditions
ConditionsYield
With hydrogenchloride; sodium hydroxide; N-ethyl-N,N-diisopropylamine; triphenylphosphine; dihydrotetrachloropalladium (H2PdCl4) In o-xylene; water83.9%
496-14-0

1,3-dihydroisobenzofuran

124-38-9

carbon dioxide

4385-35-7

isochroman-3-one

Conditions
ConditionsYield
With 4,4'-di-tert-butylbiphenyl; lithium In tetrahydrofuran 1.) 20 deg C, 0.5 h; 2.) -78 deg C, 1 h;82%
With naphthalene; lithium 1.) THF, 0 deg C, 2 h, 2.) THF, -40 deg C, 5 min; Yield given. Multistep reaction;
With naphthalene; lithium 1) THF, 0 deg C, 1.5 h, 2) THF, -40 deg C, 5 min; Yield given. Multistep reaction;
98590-71-7

α-chloro-α'-cyano-o-xylene

A

4385-35-7

isochroman-3-one

B

α-carboxy-α'-hydroxy-o-xylene

C

α-aminocarboxy-α'-hydroxy-o-xylene

D

67519-22-6

α-hydroxy-α'-cyano-o-xylene

Conditions
ConditionsYield
With hydrogenchloride In water at 100℃; for 6h;A 76%
B n/a
C n/a
D n/a
In water at 150℃; under 3677.86 Torr; for 3h;A 75%
B n/a
C n/a
D n/a

3-Isochromanone Specification

The 3H-2-Benzopyran-3-one,1,4-dihydro- with CAS registry number of 4385-35-7 is also known as 3-Isochromanone. The IUPAC name is 1,4-Dihydroisochromen-3-one. It belongs to product categories of Benzopyrans; Building Blocks; Heterocyclic Building Blocks. Its EINECS registry number is 224-493-9. In addition, the formula is C9H8O2 and the molecular weight is 148.16. This chemical is a beige powder that may cause inflammation to the skin or other mucous membranes. It should be sealed in cool, dry place away from oxidants.

Physical properties about 3H-2-Benzopyran-3-one,1,4-dihydro- are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 2.19; (6)ACD/BCF (pH 7.4): 2.19; (7)ACD/KOC (pH 5.5): 60.91; (8)ACD/KOC (pH 7.4): 60.91; (9)#H bond acceptors: 2; (10)Index of Refraction: 1.562; (11)Molar Refractivity: 40.16 cm3; (12)Molar Volume: 123.8 cm3; (13)Surface Tension: 43.5 dyne/cm; (14)Density: 1.196 g/cm3; (15)Flash Point: 137.7 °C; (16)Enthalpy of Vaporization: 57.54 kJ/mol; (17)Boiling Point: 332.6 °C at 760 mmHg; (18)Vapour Pressure: 0.000144 mmHg at 25 °C.

Preparation of 3H-2-Benzopyran-3-one,1,4-dihydro-: it is prepared by reaction of 2-methyl-benzyl alcohol. The reaction needs reagent butyllithium and solvents diethyl ether, hexane at room temperature for 24 hours. The yield is about 53%.

3H-2-Benzopyran-3-one,1,4-dihydro- is prepared by reaction of 2-methyl-benzyl alcohol.

Uses of 3H-2-Benzopyran-3-one,1,4-dihydro-: it is used to produce 2-(2-hydroxymethyl-phenyl)-N-(2-indol-3-yl-ethyl)-acetamide by reaction with 2-indol-3-yl-ethylamine. The reaction occurs with solvent ethanol and other condition of heating for 20 hours. The yield is about 83%.

3H-2-Benzopyran-3-one,1,4-dihydro- is used to produce 2-(2-hydroxymethyl-phenyl)-N-(2-indol-3-yl-ethyl)-acetamide by reaction with 2-indol-3-yl-ethylamine.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1C2=CC=CC=C2COC1=O
2. InChI: InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
3. InChIKey: ILHLUZUMRJQEAH-UHFFFAOYSA-N

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