Grundinformationen
- Standard-SMILES
c1ccc2c(c1)OCO2- InChIKey
FTNJQNQLEGKTGD-UHFFFAOYSA-N- Summenformel
- C7H6O2
- Durchschnittliche Molmasse
- 122,12 g/mol
- Monoisotopische Masse
- 122,03677943
Überblick
1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.
Namen und Bezeichner
- Bevorzugter Name
- 1,3-Benzodioxole
- IUPAC
- 1,3-benzodioxole
- Lokaler Name
- 1,2-Methylendioxybenzol
- Englischer Name
- 1,3-Benzodioxole
- Summenformel
- C7H6O2
- Molmasse
- 122.12
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
274-09-9- PubChem CID
- 9229
- DTXSID
DTXSID9051951- ChEMBL
CHEMBL4757380- ChEBI
CHEBI:38732- UNII
- F0XLL582B8
- EC Number
- 205-992-0
- Nikkaji
- J25.405C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 18,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 91,1
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure0.57 [mmHg]
Physical DescriptionColorless liquid with an aromatic odor; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- -18 °C · -18 °C
- Siedepunkt
- 172 · 172-173 °C(lit.)
- Dichte
- 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
- Dampfdruck
- 12 mm · 12 mm Hg ( 25 °C)
- Brechungsindex
- 20 · n20/D 1.539(lit.)
- Flammpunkt
- 131 °F · 131 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- 2 g/l · 2g/l
- Aggregatzustand
- Powder
- Farbe
- Yellow to orange to brown
- Wasserlöslichkeit
- 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 Datenbank
- 274 · 274-09-9(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,3-Benzodioxole(274-09-9)
- EPA chemische Informationen
- 1 · 1,3-Benzodioxole (274-09-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29329970
- RTECS-Nr.
- DA5600000
- risk_code
- 20/22-22-10-36/37/38-20/21/22-10/22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-36/37/39-26-16-36
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information1,3-Benzodioxole: ACTIVE
Anwendungen
Beschreibung1,3-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.
Verwenden1,3-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.
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Ergänzende Hinweise
DefinitionChEBI: 1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.
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