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CAS No.: | 2171-74-6 |
---|---|
Name: | BENZO[1,3]DIOXOL-2-ONE |
Article Data: | 34 |
Molecular Structure: | |
Formula: | C7H4O3 |
Molecular Weight: | 136.107 |
Synonyms: | Carbonic acid, cyclic o-phenylene ester; |
EINECS: | 218-521-9 |
Density: | 1.401 g/cm3 |
Boiling Point: | 180.8 °C at 760 mmHg |
Flash Point: | 90.6 °C |
PSA: | 43.35000 |
LogP: | 1.38600 |
Benzo[1,3]dioxol-2-ylidene-dimethyl-ammonium; chloride
1,3-benzodioxol-2-one
Conditions | Yield |
---|---|
With water for 0.0833333h; | 100% |
Conditions | Yield |
---|---|
With pyridine; oxygen at 20℃; for 2h; Irradiation; | 99% |
Conditions | Yield |
---|---|
With sodium methylate at 90℃; for 24h; Molecular sieve; | 90% |
1,3-benzodioxol-2-one
Conditions | Yield |
---|---|
With potassium carbonate In acetone for 14h; Inert atmosphere; Reflux; | 77% |
Conditions | Yield |
---|---|
With tris(bis(trimethylsilyl)amido)lanthanum(III) In toluene at 80℃; for 24h; Inert atmosphere; Schlenk technique; chemoselective reaction; | 74% |
2,2-dichloro-1,3-benzodioxole
triethyl phosphite
A
1,3-benzodioxol-2-one
B
2,2-bis(diethylphosphono)-1,3-benzodioxole
Conditions | Yield |
---|---|
at 150 - 160℃; for 5h; | A n/a B 65% |
Conditions | Yield |
---|---|
With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In 2-methyltetrahydrofuran at 30℃; for 3h; | 64% |
at 250℃; |
2-ethoxy-benzo[1,3]dioxole
1,3-benzodioxol-2-one
Conditions | Yield |
---|---|
With di-tert-butyl peroxide In benzene at 140℃; for 5h; | 55% |
1,3-benzodioxol-2-one
Conditions | Yield |
---|---|
With di-tert-butyl peroxide In benzene at 140℃; for 5h; | 54% |
With tert.-butylhydroperoxide In benzene at 140℃; for 5h; Rate constant; | 54% |
Conditions | Yield |
---|---|
With tert.-butylhydroperoxide In tetrachloromethane at 130℃; for 2h; Rate constant; | A 50% B 38% |
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The 1,3-Benzodioxol-2-one, with the CAS registry number of 2171-74-6, is also known as Carbonic acid, cyclic o-phenylene ester. Its EINECS registry number is 218-521-9. This chemical's molecular formula is C7H4O3 and molecular weight is 136.1. What's more, its IUPAC name is 1,3-Benzodioxol-2-one.
Physical properties about the 1,3-Benzodioxol-2-one are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.73; (6)ACD/BCF (pH 7.4): 12.73; (7)ACD/KOC (pH 5.5): 215.06; (8)ACD/KOC (pH 7.4): 215.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 32.54 cm3; (15)Molar Volume: 97.1 cm3; (16)Surface Tension: 49.9 dyne/cm; (17)Density: 1.401 g/cm3; (18)Flash Point: 90.6 °C; (19)Enthalpy of Vaporization: 41.71 kJ/mol; (20)Boiling Point: 180.8 °C at 760 mmHg; (21)Vapour Pressure: 0.879 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Carbonochloridic acid ethyl ester with Benzene-1,2-diol. The reaction needs reagent Potassium hydroxide.
Uses: it is used to produce other chemicals. For example, it is used to produce Cyclopentadiencabonsaeure-methylester. The reaction temperature is 840 °C. The yield is about 34 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1Oc2ccccc2O1
(2) InChI: InChI=1/C7H4O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
(3) InChIKey: NZPSDGIEKAQVEZ-UHFFFAOYAF