Basic information
- CAS
274-09-9- Standard SMILES
c1ccc2c(c1)OCO2- InChIKey
FTNJQNQLEGKTGD-UHFFFAOYSA-N- Molecular formula
- C7H6O2
- Average molar mass
- 122.12 g/mol
- Monoisotopic mass
- 122.03677943
Overview
1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.
Names & identifiers
- Preferred name
- 1,3-Benzodioxole
- IUPAC
- 1,3-benzodioxole
- English name
- 1,3-Benzodioxole
- Molecular formula
- C7H6O2
- Molecular weight
- 122.12
Names & synonyms
1,3-BENZODIOXOLE274-09-91,2-Methylenedioxybenzene1,2-(Methylenedioxy)benzene1,3-Dioxaindan2H-1,3-Benzodioxole3,4-MethylenedioxybenzeneMethylenedioxybenzeneo-(Methylenedioxy)benzene1,3-BenzodioxolaneBenzene, 1,2-(methylenebis(oxy))-F0XLL582B8
Show more names
Benzo[d][1,3]dioxoleBenzodioxoleMDB1,3-BENZODIOXOL1,2-METHYLENDIOXYBENZENE1,2-Methylenedioxybenzene (MDB)1,3-Dioxindan1,3-DIOXAINDANEBENZO[1,3]DIOXOLE
CHEBI:38732NSC-30095DTXSID9051951Benzene, 1,2-[methylenebis(oxy)]-RefChem:72468DTXCID2030514205-992-0methylene dioxybenzene
Database identifiers
- CAS
274-09-9- PubChem CID
- 9229
- DTXSID
DTXSID9051951- ChEMBL
CHEMBL4757380- ChEBI
CHEBI:38732- UNII
- F0XLL582B8
- EC Number
- 205-992-0
- Nikkaji
- J25.405C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 91.1
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure0.57 [mmHg]
Physical DescriptionColorless liquid with an aromatic odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -18 °C · -18 °C
- Boiling point
- 172 · 172-173 °C(lit.)
- Density
- 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
- vapor pressure
- 12 mm · 12 mm Hg ( 25 °C)
- refractive index
- 20 · n20/D 1.539(lit.)
- Flash point
- 131 °F · 131 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 2 g/l · 2g/l
- form
- Powder
- color
- Yellow to orange to brown
- Water Solubility
- 0.2 g/100 · 0.2 g/100 mL (25 ºC)
- BRN
- 115506 · 115506
- InChI
- 1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
- InChIKey
- FTNJQNQLEGKTGD-UHFFFAOYSA-N
- SMILES
- C1Oc2ccccc2O1
- LogP
- 2.08 · 2.08
- CAS DataBase Reference
- 274 · 274-09-9(CAS DataBase Reference)
- FDA UNII
- 0 XLL582B8 · F0XLL582B8
- NIST Chemistry Reference
- 1 · 1,3-Benzodioxole(274-09-9)
- EPA Substance Registry System
- 1 · 1,3-Benzodioxole (274-09-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/22-22-10-36/37/38-20/21/22-10/22
- Safety Statements
- 23 · 23-24/25-36/37/39-26-16-36
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 5600000 · DA5600000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29329970 · 29329970
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (52.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 93 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,3-Benzodioxole
Status: Active Update: 02-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5968
1,2-Methylenedioxybenzene: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,3-Benzodioxole: Environment tier I assessment
Hazards SummaryCauses somnolence and coma in oral lethal-dose studies of mice; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Dihydrosafrole.
Hazard Classes and CategoriesFlam. Liq. 3 (52.7%)
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA5600000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29329970
- risk_code
- 20/22-22-10-36/37/38-20/21/22-10/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-36/37/39-26-16-36
- hazard_class
- 3
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H302
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzodioxole: ACTIVE
Applications
Description1,3-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-resistant nasopharyngeal carcinoma cells. No cytotoxic effects were noticed at a concentration of 10-4 M.
Uses1,3-Benzodioxole is useful in gemological stimulant detection. It is also used as a precursor for perfumes, photo initiators, agrochemicals and pharmaceuticals. 1,3-benzodimine is an intermediate for the synthesis of the drugs oxolinic acid, cinoxacin and miloxacin.
General DescriptionSupersonic jet fluorescence spectra of 1,3-benzodioxole has been studied. The far-infrared spectrum of the vapour of 1,3-benzodioxole has been reported. The electronic absorption spectra and the laser-induced fluorescence spectra of supersonic-jet-cooled 1,3-benzodioxole molecules has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.
Related reactions
130 records
Compound notes
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