3D Mol Similar

1,3-Benzodioxole

: Iupac Name：1,3-benzodioxole; CAS No.: 274-09-9; Molecular Weight：122.123; Modify Date.: 2022-11-29 08:47; Introduction: Methylenedioxyphenyl (MDP) compounds as such as 1,3-Benzodioxole, regulate cytochrome P 450-dependent drug oxidation, which is important in the process of eliminating drugs from the body. View more+

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1. Names and Identifiers

: 1.1 Name; 1,3-Benzodioxole; 1.2 Synonyms; (Methylenedioxy)benzene 1,2- Methylenetwophenoxy 1,2-(Methylenedioxy)benzene 1,2-methylenedioxy-benzen 1,2-Methylenedioxybenzene 1,2-Methylenedioxybenzene (MDB) 1,2-Methylenedioxybenzene 1,3-Benzodioxole 1,3-benzodioxolan 1,3-Benzodioxole 1,3-Dioxaindan 1,3-Dioxindan 2H-1,3-Benzodioxole 2H-Benzo[d]-1,3-dioxolane 3,4-Methylenedioxybenzene Anti-ABR (C-terminal) antibody produced in rabbit Benzene, 1,2-(methylenedioxy)- Benzene, 1,2-[methylenebis(oxy)]- Benzo[d][1,3]dioxole Benzo[d]-1,3-dioxole Benzodioxole EINECS 205-992-0 FLJ45954 methylene dioxybenzene Methylenedioxy benzene methylenedioxybenzene MFCD00005818 NSC 30095 o-(Methylenedioxy)benzene Paroxetine Impurity 12 T56 BO DO CHJ; View all

1.3 CAS No.: 274-09-9

1.4 CID: 9229

1.5 EINECS(EC#): 205-992-0

1.6 Molecular Formula: C7H6O2 (isomer)

1.7 Inchi: InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

1.8 InChIkey: FTNJQNQLEGKTGD-UHFFFAOYSA-N

1.9 Canonical Smiles: C1OC2=CC=CC=C2O1

1.10 Isomers Smiles: C1OC2=CC=CC=C2O1

2. Properties

2.1 Density: 1.06

2.1 Melting point: -18℃

2.1 Boiling point: 172-173℃

2.1 Refractive index: 1.538-1.54

2.1 Flash Point: 55℃

2.1 Precise Quality: 122.03700

2.1 PSA: 18.46000

2.1 logP: 1.41530

2.1 Solubility: 2g/l

2.2 Appearance: Yellow to orange to brown Powder

2.3 Storage: Store under Nitrogen. Ambient temperatures.

2.4 Chemical Properties: CLEAR COLOURLESS TO LIGHT YELLOW LIQUID

2.5 Color/Form: Yellow to orange to brown

2.6 Water Solubility: H2O: 0.2 g/100 mL (25 oC)

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area.

3. Use and Manufacturing

3.1 Definition: ChEBI: A benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group. 1,3-Benzodioxole Preparation Products And Raw materials Raw materials

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 65 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H226 (60%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H332 (38.46%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P303+P361+P353, P304+P312, P304+P340, P312, P330, P370+P378, P403+P235, and P501; View all

3.3 Methods of Manufacturing: It is derived from catechol through cyclization. First dissolve catechol in dimethyl sulfoxide (DMSO), then dissolve sodium hydroxide in the remaining dimethyl sulfoxide, add dichloromethane, stir, heat to reflux, and wait until the temperature rises to 95°C At that time, add catechol dimethyl sulfoxide solution dropwise, keeping the reflux temperature at 95-110°C. After the addition is complete, keep stirring at 110-115°C for 1 hour. Then steam distillation is carried out at 130°C, and the low-boiling fraction below 98°C is used in the next batch. The 98-110°C normal fraction is collected, and the oil layer is separated after standing. The pepper ring is obtained with a yield of 85%.

3.4 Usage: Methylenedioxyphenyl (MDP) compounds as such as 1,3-Benzodioxole, regulate cytochrome P 450-dependent drug oxidation, which is important in the process of eliminating drugs from the body.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R10;R22

4.1 Safety Statements: S16;S23;S26;S36/37/39

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H302 + H332

4.1 RIDADR: UN 1993

4.1 Caution Statement: P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P303+P361+P353, P304+P312, P304+P340, P312, P330, P370+P378, P403+P235, P501

4.1 WGK Germany: 3

4.1 RTECS: DA5600000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: 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; View all

4.3 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- .

4.4 Toxicity

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.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

Mass spectrum (electron ionization)

7. Synthesis Route

274-09-9Total: 21 Synthesis Route

120-80-9 163 Suppliers

274-09-9 222 Suppliers

Literatures:
Eli Lilly and Company Patent: US4082774 A1, 1978 ;
Yield: null

120-80-9 163 Suppliers

274-09-9 222 Suppliers

263-29-6

Literatures:
Gensler; Samour Journal of Organic Chemistry, 1953 , vol. 18, p. 9,13
Yield: null

2635-13-4 126 Suppliers

274-09-9 222 Suppliers

Literatures:
Min, Hongkeun; Lee, Sunyoung; Park, Minhan; Hwang, Jinil; Jung, Hyun Min; Lee, Sunwoo Journal of Organometallic Chemistry, 2014 , vol. 755, p. 7 - 11
Yield: ~98%

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8. Precursor and Product

precursor:

540-51-2

5279-32-3

94839-07-3

110-88-3

13675-18-8

75-09-2

1682-37-7

7107-10-0

120-80-9

2635-13-4

5876-51-7

67-56-1

74-97-5

998-30-1

857829-30-2

74-95-3

994-30-9

7228-38-8

20244-21-7

677-22-5

930-68-7

20757-83-9

View all

product :

110614-13-6

120-80-9

5274-08-8

27738-46-1

80912-60-3

115010-10-1

150019-56-0

1864-94-4

162131-26-2

6120-31-6

5279-32-3

94839-07-3

90-05-1

114046-96-7

5768-39-8

533-31-3

5876-51-7

94838-82-1

5876-52-8

398453-25-3

4421-09-4

141090-98-4

7228-38-8

451-77-4

5354-08-5

View all

9. Other Information

9.0 Usage: 1,3-Benzodioxole is useful in gemological stimulant detection. It is also used as a precursor for perfumes, photo initiators, agrochemicals and pharmaceuticals.

9.1 Storage Conditions: It is derived from catechol through cyclization. First dissolve catechol in dimethyl sulfoxide (DMSO), then dissolve sodium hydroxide in the remaining dimethyl sulfoxide, add dichloromethane, stir, heat to reflux, and wait until the temperature rises to 95°C At that time, add catechol dimethyl sulfoxide solution dropwise, keeping the reflux temperature at 95-110°C. After the addition is complete, keep stirring at 110-115°C for 1 hour. Then steam distillation is carried out at 130°C, and the low-boiling fraction below 98°C is used in the next batch. The 98-110°C normal fraction is collected, and the oil layer is separated after standing. The pepper ring is obtained with a yield of 85%.

9.2 Mesh Entry Terms: 1,3-benzodioxole

9.3 Manufacturing Info: 1,3-Benzodioxole: ACTIVE

10. Computational chemical data

Molecular Weight: 122.123g/mol
Molecular Formula: C₇H₆O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 122.036779430
Monoisotopic Mass: 122.036779430
Complexity: 91.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 18.5
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAACASAkAMwDoAABACAACBCAAACCAAgIAAIiAAGiIgdJiKEMRqgMCIkwBEOqAeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

11. Question & Answer

What is 1,3-Benzodioxole and how is it extracted? Jul 30 2023
1,3-Benzodioxole is a significant natural compound with various pharmacological effects such as anti-inflammatory, antioxidant, and anti-tumor properties. It is widely used in industries such as pharm..
How to Improve the Yield of 1,3-Benzodioxole? Mar 12 2023
Background Technology There have been numerous studies on 1,3-Benzodioxole in China, and the condensation catalysts used include triethylbenzylammonium chloride (He Quanguo, Liu Zhengchun. Synthesis o..
What is 1,3-Benzodioxole? Jun 10 2020
1,3-Benzodioxole, widely found in plant products, has shown potent antioxidant and antibacterial activities. It has recently been reported that 1,3-benzodioxole derivatives possess cytotoxic activity ..

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