1,3-Benzodioxole-5-carbonyl chloride

HCID 2734749

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Grundinformationen

CAS: 25054-53-9
Standard-SMILES: O=C(Cl)c1ccc2c(c1)OCO2
InChIKey: ZRSGZIMDIHBXIN-UHFFFAOYSA-N
Summenformel: C8H5ClO3
Durchschnittliche Molmasse: 184,57 g/mol
Monoisotopische Masse: 183,9927217

Namen und Bezeichner

Bevorzugter Name: 1,3-Benzodioxole-5-carbonyl chloride
IUPAC: 1,3-benzodioxole-5-carbonyl chloride
Englischer Name: Piperonyloyl chloride
Summenformel: C8H5ClO3
Molmasse: 184.58

Namen und Synonyme

1,3-benzodioxole-5-carbonyl chlorideRefChem:413844627-884-6Piperonyloyl chloride25054-53-92H-1,3-Benzodioxole-5-Carbonyl ChlorideBenzo[d][1,3]dioxole-5-carbonyl chlorideMFCD000169043,4-methylenedioxybenzoyl chloridepiperonyloylchloridepiperonoyl chloridePiperonylic chloride

Weitere Namen anzeigen

BUTTPARK 154\04-36TIMTEC-BB SBB003720Piperonyloyl chloride 99%Piperonyloyl chloride,98%3,4-(METHYLENEDIOXY)BENZOYL CHLORIDE

1,3-benzodioxol-5-carbonyl chloridepiperonylic acid chloridePiperonyloyl chloride, 99%SCHEMBL1446093,4-methylenedioxybenzoylchlorideDTXSID303704803,4-methylenedioxy benzoyl chlorideSBB003720

Datenbank-Bezeichner

CAS: 25054-53-9
PubChem CID: 2734749
DTXSID: DTXSID30370480
EC Number: 627-884-6
Nikkaji: J267.230H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-79 °C (lit.)
Siedepunkt: 155 °C/25 · 155 °C/25 mmHg (lit.)
Dichte: 1.3964 · 1.3964 (estimate)
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
Löslichkeit: Chloroform (Slightly)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to blue-gray
Stabilität: Moisture Sensitive, reacts with Moisture in the air
InChI: 1S/C8H5ClO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey: ZRSGZIMDIHBXIN-UHFFFAOYSA-N
SMILES: ClC(=O)c1ccc2OCOc2c1
CAS Datenbank: 25054 · 25054-53-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1C (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29329900
risk_code: 34
hazard_code: C
hazard_note: Corrosive
safety_code: 22-26-27-28-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenPiperonyloyl chloride is suitable for use in a kinetic study to evaluate the solvolysis rate constants of piperonyloyl chloride in 27 different solvents. It may be used in the synthesis of the following compounds:2-phenylbenzimidazoles(Z)-3-hydroxy-1-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-phenylprop-2-en-1-onepongapinone A2-((1-(2-(N-(4-chlorophenyl)benzo[d][1,3]dioxole-5-carboxamido)ethyl)piperidin-4-yl)oxy)acetic acid phosphoric acid salt, inhibitor of platelet aggregationjusticidin B, the piscicidal components of Justicia Hayatai var. decumbenspiperazine derivatives