1,4-Benzodioxane-6-carboxylic Acid

HCID 2758833CAS 4442-54-0

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc2c(c1)OCCO2
InChIKey: JWZQJTGQFHIRFQ-UHFFFAOYSA-N
Summenformel: C9H8O4
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,04225874

Namen und Bezeichner

Bevorzugter Name: 1,4-Benzodioxane-6-carboxylic Acid
IUPAC: 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
Englischer Name: 1,4-Benzodioxane-6-carboxylic acid
Summenformel: C9H8O4
Molmasse: 180.16

Namen und Synonyme

1,4-Benzodioxane-6-carboxylic acidRefChem:416360628-523-54442-54-02,3-dihydro-1,4-benzodioxine-6-carboxylic acid2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylic acid2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acidMFCD004635093,4-(Ethylenedioxy)benzoic acid3,4-ethylenedioxybenzoic acid1,4-benzodioxin-6-carboxylic acid, 2,3-dihydro-CHEMBL236029

Weitere Namen anzeigen

AKOS B013959AKOS BBS-00005369BUTTPARK 85\15-10TIMTEC-BB SBB007047RARECHEM AL BO 19051,4-Benzodioxane-6-CHEMBRDG-BB 4003145ART-CHEM-BB B013959

BDBM50371170AKOS000114554AC-7216SMR0001452371,4-Benzodioxane-6-carboxylic acid, 97%EU-00334892H,3H-benzo[e]1,4-dioxane-6-carboxylic acidF0346-1855

Datenbank-Bezeichner

CAS: 4442-54-0
PubChem CID: 2758833
DTXSID: DTXSID00374511
ChEMBL: CHEMBL236029
EC Number: 628-523-5
Nikkaji: J2.640.675G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
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: 134 · 134-138 °C(lit.)
Siedepunkt: 339.8 · 339.8±41.0 °C(Predicted)
Dichte: 1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetone (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 4.37 · 4.37±0.20(Predicted)
Aggregatzustand: Crystalline Solid
Farbe: Pale brown
InChI: 1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey: JWZQJTGQFHIRFQ-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc2OCCOc2c1
CAS Datenbank: 4442 · 4442-54-0(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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.