3,6-Dihydroxyphthalonitril

2,3-Dicyanohydroquinone

HCID 78467CAS 4733-50-0

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Grundinformationen

Standard-SMILES: N#Cc1c(O)ccc(O)c1C#N
InChIKey: MPAIWVOBMLSHQA-UHFFFAOYSA-N
Summenformel: C8H4N2O2
Durchschnittliche Molmasse: 160,13 g/mol
Monoisotopische Masse: 160,02727738

Namen und Bezeichner

Bevorzugter Name: 2,3-Dicyanohydroquinone
IUPAC: 3,6-dihydroxybenzene-1,2-dicarbonitrile
Lokaler Name: 3,6-Dihydroxyphthalonitril
Englischer Name: 3,6-Dihydroxyphthalonitrile
Summenformel: C8H4N2O2
Molmasse: 160.13

Namen und Synonyme

2,3-Dicyanohydroquinone3,6-Dihydroxyphthalonitrile4733-50-01,2-Benzenedicarbonitrile, 3,6-dihydroxy-Phthalonitrile, 3,6-dihydroxy-TTR9Y6YSS82,3-dicyano-hydroquinoneNSC-435541,4-dihydroxyphthalonitrile3,6-Dihydroxy-1,2-benzenedicarbonitrileDTXSID80197109RefChem:442078

Weitere Namen anzeigen

DCHDCHQRARECHEM AQ BD 00153,6-DihydroxyphthaloN#Cc1c(O)ccc(O)c1C#N2,3-dicyanohydroquinme2,3-Dicynohydroquinone3,6-DIHYDROXYPHTHONITRILE2,3-Dicyanohydroquinone>

1,4-DHPN2,3-DCHQDTXCID40119600225-241-03,6-dihydroxybenzene-1,2-dicarbonitrile2,3-Dicyano-p-hydroquinone3,6-Dihydroxyphthalodinitrile2,3-Dicyanobenzene-1,4-diol

Datenbank-Bezeichner

CAS: 4733-50-0
PubChem CID: 78467
DTXSID: DTXSID80197109
UNII: TTR9Y6YSS8
EC Number: 225-241-0
Nikkaji: J30.864A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 88 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 231

Physikochemische Eigenschaften

Schmelzpunkt: 230 °C · >230 °C (dec.) (lit.)
Siedepunkt: 286.01 °C · 286.01°C (rough estimate)
Dichte: 1.3848 · 1.3848 (rough estimate)
Brechungsindex: 1.49 · 1.4900 (estimate)
storage temp.: 30 °C · Store below +30°C.
pka: 6.21 · 6.21±0.23(Predicted)
Aggregatzustand: Crystalline Powder or Needles
Farbe: Khaki to brown
Wasserlöslichkeit: Soluble in hot water
BRN: 2101249 · 2101249
InChI: InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H
InChIKey: MPAIWVOBMLSHQA-UHFFFAOYSA-N
SMILES: C1(C#N)=C(O)C=CC(O)=C1C#N
CAS Datenbank: 4733 · 4733-50-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information2,3-Dicyanohydroquinone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (89.1%)

Regulatorische Informationen

Regulatory Information2,3-Dicyanohydroquinone: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG III
hs_code: 29269090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden2,3-Dicyanohydroquinone was used in the synthesis of phthalonitrile-3,6-ditriflate. It is a fluorescent dye and was used in determination of intracellular pH and calcium in avian neural crest cells.