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1,3-Benzodioxole structure
1,3-Benzodioxole structure

1,3-Benzodioxole

Iupac Name:1,3-benzodioxole
CAS No.:274-09-9
Molecular Weight:122.123
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+
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

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 InChkey
FTNJQNQLEGKTGD-UHFFFAOYSA-N
1.9 Canonical Smiles
C1OC2=CC=CC=C2O1
1.10 Isomers Smiles
C1OC2=CC=CC=C2O1
2. Properties
3.1 Density
1.06
3.1 Melting point
-18℃
3.1 Boiling point
172-173℃
3.1 Refractive index
1.538-1.54
3.1 Flash Point
55℃
3.1 Vapour pressure
5.374mmHg at 25°C
3.1 Precise Quality
122.03700
3.1 PSA
18.46000
3.1 logP
1.41530
3.1 Solubility
2g/l
3.2 Appearance
clear colourless to light yellow liquid
3.3 Chemical Properties
CLEAR COLOURLESS TO LIGHT YELLOW LIQUID
3.4 Color/Form
Yellow to orange to brown
3.5 Water Solubility
0.2 g/100 mL (25 oC)
3.6 Stability
Stable under normal temperatures and pressures.
3.7 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
4.1 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
4.2 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
4.3 Storage
Store under Nitrogen. Ambient temperatures.
4.4 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
5.1 Symbol
GHS07
5.1 Hazard Codes
Xn
5.1 Signal Word
Warning
5.1 Risk Statements
R10;R22
5.1 Safety Statements
S16;S23;S26;S36/37/39
5.1 Packing Group
III
5.1 Hazard Class
3
5.1 Hazard Declaration
H302 + H332
5.1 RIDADR
UN 1993
5.1 WGK Germany
3
5.1 RTECS
DA5600000
5.1 Report

Reported in EPA TSCA Inventory.

5.2 Safety

Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes:? Xn,IrritantXi
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

5.3 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- .

5.4 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.

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

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.
10. Computational chemical data
  • Molecular Weight:122.123g/mol
  • Molecular Formula:C7H6O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • 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
11. Question & Answer
  • 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 against several human tumor cell lines, including human colon carcinoma cells and multidrug-resista...
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