3,4-Dihydro-2H-1,4-benzoxazine

HCID 585096CAS 5735-53-5

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Grundinformationen

Standard-SMILES: c1ccc2c(c1)NCCO2
InChIKey: YRLORWPBJZEGBX-UHFFFAOYSA-N
Summenformel: C8H9NO
Durchschnittliche Molmasse: 135,16 g/mol
Monoisotopische Masse: 135,06841391

Überblick

3,4-Dihydro-2H-1,4-benzoxazine is a benzoxazine.

Namen und Bezeichner

Bevorzugter Name: 3,4-Dihydro-2H-1,4-benzoxazine
IUPAC: 3,4-dihydro-2H-1,4-benzoxazine
Englischer Name: Benzomorpholine
Summenformel: C8H9NO
Molmasse: 135.16

Namen und Synonyme

3,4-Dihydro-2H-1,4-benzoxazineRefChem:486101689-049-2Benzomorpholine5735-53-53,4-dihydro-2H-benzo[b][1,4]oxazine3,4-Dihydro-2H-benzo[1,4]oxazineMFCD021810982H-1,4-Benzoxazine, 3,4-dihydro-SCHEMBL88894DTXSID003428563,4-dihydro-2H-1,4-benzooxazine

Weitere Namen anzeigen

AKOS BC-1149AKOS BBS-00002717CHEMBRDG-BB 4005008benzenebenzomorpholine

3,4-Dihydro-1,4(2H)-benzoxazine3,4-Dihydro-2H-1,4-benzoxazine #AKOS000271206CS-W0047832,3-Dihydro-1,4-benzoxazineAM20040746FT-0655319SCHEMBL11364

Datenbank-Bezeichner

CAS: 5735-53-5
PubChem CID: 585096
DTXSID: DTXSID00342856
ChEBI: CHEBI:194770
EC Number: 689-049-2
Nikkaji: J61.239A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 21,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 116

Physikochemische Eigenschaften

Siedepunkt: 85 °C/0.75mm · 85°C/0.75mm
Dichte: 1.095 · 1.095±0.06 g/cm3(Predicted)
Brechungsindex: 1.6 · 1.60
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: clear liquid
pka: 4.37 · 4.37±0.20(Predicted)
Farbe: Colorless to Yellow to Orange
Wasserlöslichkeit: Sparingly soluble in water.(0.26 g/L) (25°C),
InChI: InChI=1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
InChIKey: YRLORWPBJZEGBX-UHFFFAOYSA-N
SMILES: O1C2=CC=CC=C2NCC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)

Sicherheitsdaten

hs_code: 2934999090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

VerwendenIt is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.