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2171-74-6

Basic Information
CAS No.: 2171-74-6
Name: BENZO[1,3]DIOXOL-2-ONE
Article Data: 34
Molecular Structure:
Molecular Structure of 2171-74-6 (BENZO[1,3]DIOXOL-2-ONE)
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
Synthetic route
36156-21-5

Benzo[1,3]dioxol-2-ylidene-dimethyl-ammonium; chloride

2171-74-6

1,3-benzodioxol-2-one

Conditions
ConditionsYield
With water for 0.0833333h;100%
67-66-3

chloroform

120-80-9

benzene-1,2-diol

2171-74-6

1,3-benzodioxol-2-one

Conditions
ConditionsYield
With pyridine; oxygen at 20℃; for 2h; Irradiation;99%
120-80-9

benzene-1,2-diol

616-38-6

carbonic acid dimethyl ester

2171-74-6

1,3-benzodioxol-2-one

Conditions
ConditionsYield
With sodium methylate at 90℃; for 24h; Molecular sieve;90%

pyrocatechol bis(dichloroacetate)

2171-74-6

1,3-benzodioxol-2-one

Conditions
ConditionsYield
With potassium carbonate In acetone for 14h; Inert atmosphere; Reflux;77%
103-71-9

phenyl isocyanate

120-80-9

benzene-1,2-diol

2171-74-6

1,3-benzodioxol-2-one

Conditions
ConditionsYield
With tris(bis(trimethylsilyl)amido)lanthanum(III) In toluene at 80℃; for 24h; Inert atmosphere; Schlenk technique; chemoselective reaction;74%
2032-75-9

2,2-dichloro-1,3-benzodioxole

122-52-1

triethyl phosphite

A

2171-74-6

1,3-benzodioxol-2-one

B

16259-89-5

2,2-bis(diethylphosphono)-1,3-benzodioxole

Conditions
ConditionsYield
at 150 - 160℃; for 5h;A n/a
B 65%
102-09-0

bis(phenyl) carbonate

120-80-9

benzene-1,2-diol

2171-74-6

1,3-benzodioxol-2-one

Conditions
ConditionsYield
With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In 2-methyltetrahydrofuran at 30℃; for 3h;64%
at 250℃;
64736-45-4

2-ethoxy-benzo[1,3]dioxole

2171-74-6

1,3-benzodioxol-2-one

Conditions
ConditionsYield
With di-tert-butyl peroxide In benzene at 140℃; for 5h;55%

2-sec-butoxy-1,3-benzodioxole

2171-74-6

1,3-benzodioxol-2-one

Conditions
ConditionsYield
With di-tert-butyl peroxide In benzene at 140℃; for 5h;54%
With tert.-butylhydroperoxide In benzene at 140℃; for 5h; Rate constant;54%

2-sec-butoxy-1,3-benzodioxole

A

2171-74-6

1,3-benzodioxol-2-one

B

78-86-4, 53178-20-4

s-butyl chloride

Conditions
ConditionsYield
With tert.-butylhydroperoxide In tetrachloromethane at 130℃; for 2h; Rate constant;A 50%
B 38%
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    Molecular Formula: C7H4O3 Formula Weight: 136.1

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Specification

 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