1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-

HCID 95062CAS 15930-53-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=Cc1cc2c(cc1Br)OCO2
InChIKey: CSQUXTSIDQURDV-UHFFFAOYSA-N
Summenformel: C8H5BrO3
Durchschnittliche Molmasse: 229,03 g/mol
Monoisotopische Masse: 227,94220612

Namen und Bezeichner

Bevorzugter Name: 1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
IUPAC: 6-bromo-1,3-benzodioxole-5-carbaldehyde
Englischer Name: 6-Bromopiperonal
Summenformel: C8H5BrO3
Molmasse: 229.03

Namen und Synonyme

Piperonal, 6-bromo-1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-2-Bromo-4,5-methylenedioxybenzaldehyde6-Bromo-1,3-benzodioxole-5-carboxaldehydeBenzaldehyde, 2-bromo-4,5-methylenedioxy-NSC 15639BRN 0383965AI3-21175DTXSID101666265-19-04-00232 (Beilstein Handbook Reference)RefChem:413845DTXCID8089117

Weitere Namen anzeigen

BROMOPIPERONAL6-bromo-piperonaTIMTEC-BB SBB0015942-Bromo-4,5-Methyle6-Bromopiperonal,98%6-Bromopiperonal >Ombitasvir Impurity 1

1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-(9CI)672-421-36-Bromopiperonal15930-53-76-Bromo-1,3-benzodioxole-5-carbaldehyde6-Bromobenzo[d][1,3]dioxole-5-carbaldehyde6-Bromo-benzo[1,3]dioxole-5-carbaldehyde6-Bromo-2H-1,3-Benzodioxole-5-Carbaldehyde

Datenbank-Bezeichner

CAS: 15930-53-7
PubChem CID: 95062
DTXSID: DTXSID10166626
ChEMBL: CHEMBL4571896
UNII: HW4F8SRZ4Q
EC Number: 672-421-3
Nikkaji: J14.991H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 185

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-132 °C(lit.)
Siedepunkt: 309.2 · 309.2±42.0 °C(Predicted)
Dichte: 1.782 · 1.782
Brechungsindex: 1.473 · 1.4730 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Soluble in DMSO, methanol
Aggregatzustand: Powder
Farbe: White to light yellow
InChI: 1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
InChIKey: CSQUXTSIDQURDV-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cc2OCOc2cc1Br
CAS Datenbank: 15930 · 15930-53-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29329900
RTECS-Nr.: TO1576250
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden6-Bromopiperonal is a disubstituted 1,3-benzodioxole that displayed synergistic activity with carbaryl on houseflies. 6-Bromopiperonal is used as an intermediate in the preparation of GPR30-selective agonist G-1.