6-Isocyanato-2,3-dihydro-1,4-benzodioxine

HCID 2776172CAS 100275-94-3

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Grundinformationen

Standard-SMILES: O=C=Nc1ccc2c(c1)OCCO2
InChIKey: OGVYMEFCSKVNQH-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Namen und Bezeichner

Bevorzugter Name: 6-Isocyanato-2,3-dihydro-1,4-benzodioxine
IUPAC: 6-isocyanato-2,3-dihydro-1,4-benzodioxine
Englischer Name: 2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

100275-94-36-isocyanato-2,3-dihydro-1,4-benzodioxineDTXSID20379866RefChem:543483DTXCID80330892623-999-02,3-Dihydro-1,4-benzodioxin-6-yl isocyanateMFCD026777051,4-Benzodioxin, 2,3-dihydro-6-isocyanato-2,3-Dihydro-1,4-benzodioxin-6-yl-isocyanate6-Isocyanato-1,4-benzodioxane1,4-Benzodioxin,2,3-dihydro-6-isocyanato-

Weitere Namen anzeigen

CC 01306ZINC04277235569186_ALDRICHBUTTPARK 95\50-626-ISOCYANATO-1,4-BENZODIOXAN, 97%2,3-Dihydro-6-isocyanato-1,4-benzodioxin7-isocyanato-2,3-dihydro-1,4-benzodioxine2,3-Dihydro-6-isocyanato-1,4-benzodioxine

2,3-Dihydro-1,4-benzodioxin-6-ylisocyanate6-isocyanato-2,3-dihydrobenzo[b][1,4]dioxineSCHEMBL5920196-isocyanato-1,4-benzodioxanSCHEMBL295408373,4-ethylenedioxyphenylisocyanateOGVYMEFCSKVNQH-UHFFFAOYSA-NALBB-003046

Datenbank-Bezeichner

CAS: 100275-94-3
PubChem CID: 2776172
DTXSID: DTXSID20379866
EC Number: 623-999-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 47,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Siedepunkt: 249 · 249-250 °C (lit.)
Dichte: 1.289 g/mL · 1.289 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.5730(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C9H7NO3/c11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5H,3-4H2
InChIKey: OGVYMEFCSKVNQH-UHFFFAOYSA-N
SMILES: O=C=Nc1ccc2OCCOc2c1
CAS Datenbank: 100275 · 100275-94-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2206
hs_code: 2932990090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3