4-Oxo-4H-chromene-3-carbonitrile

HCID 521298CAS 50743-17-4

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Grundinformationen

Standard-SMILES: N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Summenformel: C10H5NO2
Durchschnittliche Molmasse: 171,15 g/mol
Monoisotopische Masse: 171,0320284

Überblick

3-Cyanochromone is a member of chromones.

Namen und Bezeichner

Bevorzugter Name: 4-Oxo-4H-chromene-3-carbonitrile
IUPAC: 4-oxochromene-3-carbonitrile
Englischer Name: 3-CYANOCHROMONE
Summenformel: C10H5NO2
Molmasse: 171.15

Namen und Synonyme

4-Oxo-4H-chromene-3-carbonitrileRefChem:526193677-859-93-Cyanochromone50743-17-4Chromone-3-carbonitrile4-oxochromene-3-carbonitrile4-Oxo-4H-1-benzopyran-3-carbonitrileMFCD000526043-Cyanochromone, 97%Maybridge1_0061484-oxo-chromene-3-carbonitrile

Weitere Namen anzeigen

BUTTPARK 29\06-393-Cyanochromone,97%3-Cyano-4-chromanoneLABOTEST-BB LT001601573-CyanochroMone, 97% 5GRchromone -3-carbonitriteChromone-3-carbonitrile >4-oxochromene-3-carbonitrile

FC12CHEMBL3278535HMS558P10CCG-17384-Oxo-4H-chromene-3-carbonitrile #LS-13735CS-0088469D81707

Datenbank-Bezeichner

CAS: 50743-17-4
PubChem CID: 521298
DTXSID: DTXSID10334606
ChEMBL: CHEMBL3278535
ChEBI: CHEBI:194664
EC Number: 677-859-9
Nikkaji: J523.950H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 50,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 310

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 174 · 174-176 °C(lit.)
Siedepunkt: 278.3 · 278.3±40.0 °C(Predicted)
Dichte: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Yellow to Green
InChI: InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
SMILES: C1OC2=CC=CC=C2C(=O)C=1C#N
CAS Datenbank: 50743 · 50743-17-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29329990
risk_code: 36/37/38-20/21/22-25-20/21
hazard_code: Xn,Xi,T
hazard_note: Irritant
safety_code: 36/37/39-26-36-45-36/37-24/25
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 Inhalation

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Cyanochromone may be used in the syntheses of following: 2-aminochromone-3-carboxamide3-amino-4H-chromeno[3,4-d]isoxazol-4-one 3-(diaminomethylene)chroman-2,4-dione functionalized novel spirobenzofuranones6H-bis-[1]-benzopyrano[2,3-b:3′,4′-e]pyridin-8(8H)ones and 3-(2′-hydroxybenzoyl)-5H-[1]benzopyrano[4,3-b]pyridine