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| CAS No.: | 274-09-9 |
|---|---|
| Name: | 1,3-Benzodioxole |
| Article Data: | 87 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6O2 |
| Molecular Weight: | 122.123 |
| Synonyms: | Benzene,1,2-(methylenedioxy)- (6CI,8CI);(Methylenedioxy)benzene;1,2-(Methylenedioxy)benzene;1,3-Dioxaindan;1,3-Dioxindan;2H-1,3-Benzodioxole;2H-Benzo[d]-1,3-dioxolane;Benzene,1,2-[methylenebis(oxy)]-;Benzodioxole;o-(Methylenedioxy)benzene;Methylene Dioxy Benzene;1,2-Methylenedioxybenzene; |
| EINECS: | 205-992-0 |
| Density: | 1.213 g/cm3 |
| Melting Point: | -18 °C |
| Boiling Point: | 173 °C at 760 mmHg |
| Flash Point: | 55 °C |
| Solubility: | 0.2 g/100 mL (25 °C) in water |
| Appearance: | clear colourless to light yellow liquid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 20/22-22-10-36/37/38-20/21/22 |
| Safety: | 23-24/25-36/37/39-26-16-36 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 18.46000 |
| LogP: | 1.41530 |
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| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; tetrahydroxydiboron; 5%-palladium/activated carbon In 1,2-dichloro-ethane at 50℃; for 5h; | 100% |
| Stage #1: 5-chloro-1,3-benzodioxole With ethidium Bromide; magnesium; iron(II) chloride; magnesium chloride In tetrahydrofuran at 22 - 52℃; for 23h; Stage #2: With water In tetrahydrofuran | |
| In isopropyl alcohol for 15h; Irradiation; Inert atmosphere; | 100 %Chromat. |
- 94839-07-3
3,4-(methylenedioxy)-benzeneboronic acid
- 274-09-9
Methylenedioxybenzene
| Conditions | Yield |
|---|---|
| With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; tetrahydroxydiboron; 1,3-bis(bis(4-methoxyphenyl)phosphino)propane In water; 1,2-dichloro-ethane at 70℃; for 0.25h; | 99% |
| With [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I); water In toluene at 90℃; for 1h; Microwave irradiation; Green chemistry; | 62% |
| Stage #1: 3,4-(methylenedioxy)-benzeneboronic acid With (HOCH2)2CMeCH2O-polymer In tetrahydrofuran Cyclization; Stage #2: With Ag(NH3)NO3 In tetrahydrofuran for 8h; Protodeboronation; Heating; Further stages.; |
| Conditions | Yield |
|---|---|
| With potassium phosphate In N,N-dimethyl-formamide; cyclohexanol at 110℃; for 12h; | 96% |
| With tris(dibenzylideneacetone)dipalladium (0); tris(2,4-di-tert-butylphenyl)phosphite; caesium carbonate In cyclohexanol at 120℃; for 10h; | 85 %Chromat. |
| With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; potassium tert-butylate; isopropyl alcohol at 100℃; Schlenk technique; Inert atmosphere; | 88%Chromat. |
| With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; carbon dioxide; palladium diacetate; N-ethyl-N,N-diisopropylamine; triphenylphosphine In N,N-dimethyl acetamide at 20℃; under 760.051 Torr; for 12h; Reagent/catalyst; Solvent; Irradiation; | 100 %Spectr. |
| With triethylamine In acetonitrile at 20℃; for 15h; Irradiation; Inert atmosphere; | 94 %Spectr. |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dimethyl sulfoxide at 50 - 100℃; for 5.5h; Reagent/catalyst; Temperature; Microwave irradiation; | 95% |
| In 1-methyl-pyrrolidin-2-one Reagent/catalyst; | 94.69% |
| With sodium hydroxide In dimethyl sulfoxide at 90 - 120℃; for 0.5h; Temperature; Solvent; Reagent/catalyst; | 85.4% |
- 74-97-5
chlorobromomethane
- 120-80-9
benzene-1,2-diol
A
- 274-09-9
Methylenedioxybenzene
B
- 263-29-6
dibenzo-tetroxecin
| Conditions | Yield |
|---|---|
| With caesium carbonate In N,N-dimethyl-formamide at 20 - 110℃; | A 88% B 11% |
| Conditions | Yield |
|---|---|
| With caesium carbonate In N,N-dimethyl-formamide at 110℃; for 1h; Inert atmosphere; | 80% |
| With sodium hydrogencarbonate In N,N-dimethyl-formamide at 80℃; for 12h; | 62.1% |
| With sodium hydrogencarbonate In N,N-dimethyl-formamide at 80℃; for 12h; | 62.1% |
| With potassium hydroxide; hydrogen | |
| With sodium hydride 1.) HMPT, room temp.; 2.) room temp., 20 min; Yield given. Multistep reaction; |
- 124-38-9
carbon dioxide
- 5876-51-7
5-iodo-1,3-benzodioxole
A
- 274-09-9
Methylenedioxybenzene
B
- 94-53-1
Piperonylic acid
| Conditions | Yield |
|---|---|
| With tetraethylammonium tosylate; triphenylphosphine; tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide Pt anode/Pt cathode; electrolysis with 2.5 mA/cm2; | A 13% B 76% |
- 7228-38-8
5-chloro-1,3-benzodioxole
- 95-93-2
1,2,4,5-tetramethylbenzene
A
- 274-09-9
Methylenedioxybenzene
B
- 954367-93-2
3,4-methylenedioxy-2',3',5',6'-tetramethyl-biphenyl
| Conditions | Yield |
|---|---|
| With triethylamine In 2,2,2-trifluoroethanol for 7h; Photolysis; | A n/a B 76% |
- 930-68-7
cyclohexenone
- 994-30-9
triethylsilyl chloride
- 5876-51-7
5-iodo-1,3-benzodioxole
A
- 274-09-9
Methylenedioxybenzene
B
- 1416985-76-6
((3-(benzo[d][1,3]dioxol-5-yl)cyclohex-1-en-1-yl)oxy)triethylsilane
| Conditions | Yield |
|---|---|
| With bis(acetylacetonate)nickel(II); manganese; 2.9-dimethyl-1,10-phenanthroline In N,N-dimethyl acetamide at 20℃; for 1h; | A 5 mg B 76% |
- 2635-13-4
1,2-(methylenedioxy)-4-bromobenzene
- 677-22-5
tert-butylmagnesium chloride
A
- 274-09-9
Methylenedioxybenzene
B
- 7228-36-6
5-(tert-butyl)benzo[d][1,3]dioxole
| Conditions | Yield |
|---|---|
| With 1.54H2O*Cl2Ni; 1,3-bis(cyclohexyl)imidazolium tetrafluoroborate In tetrahydrofuran at -10℃; for 1.5h; Kumada coupling reaction; Inert atmosphere; | A 17 mg B 73% |
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Chemistry
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IUPAC Name: 1,3-Benzodioxole
Canonical SMILES: C1OC2=CC=CC=C2O1
InChI: InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKey: FTNJQNQLEGKTGD-UHFFFAOYSA-N
Molecular Weight: 122.12134 [g/mol]
Molecular Formula: C7H6O2
XLogP3: 2.1
H-Bond Donor: 0
H-Bond Acceptor: 2
EINECS: 205-992-0
Melting Point: -18 °C
Index of Refraction: 1.557
Molar Refractivity: 32.41 cm3
Molar Volume: 100.6 cm3
Surface Tension: 46.4 dyne/cm
Density: 1.213 g/cm3
Flash Point: 55 °C
Enthalpy of Vaporization: 39.25 kJ/mol
Boiling Point: 173 °C at 760 mmHg
Vapour Pressure: 1.73 mmHg at 25 °C
Water Solubility: 0.2 g/100 mL (25 °C)
Product Categories: Aromatic Ethers
Appearance of 1,2-Methylenedioxybenzene (CAS NO.274-09-9): clear colourless to light yellow liquid
Uses
1,2-Methylenedioxybenzene (CAS NO.274-09-9), in chemistry, especially organic chemistry, is an aromatic ring.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 1220mg/kg (1220mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
| rat | LD50 | oral | 580mg/kg (580mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Toxicology and Applied Pharmacology. Vol. 7, Pg. 18, 1965. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: 
Xn,
Xi
Hazard Note: Irritant
Risk Statements:
10: Flammable
22: Harmful if swallowed
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
20/22: Harmful by inhalation and if swallowed
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements:
16: Keep away from sources of ignition - No smoking
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
24/25: Avoid contact with skin and eyes
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
RIDADR: UN 1993 3/PG 3
WGK Germany: 3
RTECS of 1,2-Methylenedioxybenzene (CAS NO.274-09-9): DA5600000
Specification
1,2-Methylenedioxybenzene (CAS NO.274-09-9), its Synonyms are 1,3-Dioxaindan ; 1,3-Dioxindan ; 2H-1,3-Benzodioxole ; 3,4-Methylenedioxybenzene ; Benzene, 1,2-(methylenebis(oxy))- ; Benzodioxole ; Methylenedioxybenzene ; o-(Methylenedioxy)benzene ; 1,3-Benzodioxolane ; 1,3-Benzodioxole ; Benzene, 1,2-methylenedioxy- .