2,3-Dihydro-1,4-benzodioxin-5-carbonsure

2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid

HCID 78184CAS 4442-53-9

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Grundinformationen

Standard-SMILES: O=C(O)c1cccc2c1OCCO2
InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
Summenformel: C9H8O4
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,04225874

Namen und Bezeichner

Bevorzugter Name: 2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid
IUPAC: 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Lokaler Name: 2,3-Dihydro-1,4-benzodioxin-5-carbonsure
Englischer Name: 2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid
Summenformel: C9H8O4
Molmasse: 180.16

Namen und Synonyme

4442-53-91,4-Benzodioxan-5-carboxylic acid2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylic acid1,4-benzodioxane-5-carboxylic acid2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid1,4-Benzodioxin-5-carboxylic acid, 2,3-dihydro-EINECS 224-670-01MM53EOJ8ADTXSID901961682,3-DIHYDROBENZO(B)(1,4)DIOXINE-5-CARBOXYLIC ACIDRefChem:442165DTXCID00118659

Weitere Namen anzeigen

4-(23-Dihydro-1AKOS BBS-000027502,3-Dihydro-1,4-benz5-CARBOXY-1,4-BENZODIOXANECompound 3344 hydrochloride4-benzodioxine-5-carboxylic acid

224-670-02,3-dihydro-1,4-benzodioxine-5-carboxylic acidMFCD002394152,3-Dihydro-benzo[1,4]dioxine-5-carboxylic acid2,3-dihydrobenzo[1,4]dioxine-5-carboxylic acidSDCCGMLS-0065913.P001SCHEMBL2519912,3-Ethylenedioxybenzoic Acid

Datenbank-Bezeichner

CAS: 4442-53-9
PubChem CID: 78184
DTXSID: DTXSID90196168
UNII: 1MM53EOJ8A
EC Number: 224-670-0
Nikkaji: J205.826J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 204

Physikochemische Eigenschaften

Schmelzpunkt: 90 · 90-94 °C(lit.)
Siedepunkt: 334.1 · 334.1±41.0 °C(Predicted)
Dichte: 1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.09 · 4.09±0.20(Predicted)
Farbe: Light yellow to Brown
InChI: 1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc2OCCOc12
CAS Datenbank: 4442 · 4442-53-9(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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.