3,5-Dinitrosalicylaldehyd

3,5-Dinitrosalicylaldehyde

HCID 75571

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Grundinformationen

CAS: 2460-59-5
Standard-SMILES: O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: FLJXIBHYDIMYRS-UHFFFAOYSA-N
Summenformel: C7H4N2O6
Durchschnittliche Molmasse: 212,12 g/mol
Monoisotopische Masse: 212,00693585

Namen und Bezeichner

Bevorzugter Name: 3,5-Dinitrosalicylaldehyde
IUPAC: 2-hydroxy-3,5-dinitrobenzaldehyde
Lokaler Name: 3,5-Dinitrosalicylaldehyd
Englischer Name: 3,5-DINITROSALICYLALDEHYDE
Summenformel: C7H4N2O6
Molmasse: 212.12

Namen und Synonyme

3,5-Dinitrosalicylaldehyde2460-59-5Benzaldehyde, 2-hydroxy-3,5-dinitro-VXZ9XBT2TWDTXSID4062434RefChem:561332DTXCID0037106219-551-52-Hydroxy-3,5-dinitrobenzaldehyde3,5-Dinitro-2-hydroxybenzaldehydeMFCD000071032-Hydroxy-3,5-dinitro-benzaldehyde

Weitere Namen anzeigen

3,5-Dinitrosalicylaldehyde 97%2-formyl-4,6-dinitrobenzen-1-olate2-HYDROXY-3,5-DINITROBENZALDEHYDE 95%BENZENE DERIVATIVE(3,5- DINITROSALICYLALDEHYDE )

EINECS 219-551-535-DinitrosalicylaldehydeSCHEMBL831073SCHEMBL27330165SCHEMBL294418093,5-Dinitrosalicylaldehyde, 97%ALBB-025884BBL023192

Datenbank-Bezeichner

CAS: 2460-59-5
PubChem CID: 75571
DTXSID: DTXSID4062434
UNII: VXZ9XBT2TW
EC Number: 219-551-5
Nikkaji: J216.099D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 129 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 282

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-70 °C(lit.)
Siedepunkt: 301.5 · 301.5±42.0 °C(Predicted)
Dichte: 1.721 · 1.721±0.06 g/cm3(Predicted)
pka: 2.06 · 2.06±0.44(Predicted)
Wasserlöslichkeit: 0.6 g/100 · Soluble in water, 0.6 g/100 mL (18°C).
BRN: 1121900 · 1121900
InChI: 1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H
InChIKey: FLJXIBHYDIMYRS-UHFFFAOYSA-N
SMILES: Oc1c(C=O)cc(cc1[N+]([O-])=O)[N+]([O-])=O
CAS Datenbank: 2460 · 2460-59-5(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzaldehyde, 2-hydroxy-3,5-dinitro- (2460-59-5)

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 (100%): 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 43 reports by companies from 3 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 InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

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

Regulatorische Informationen

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 2811
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: 6.1(b)
packing_group: II
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 2-hydroxy-3,5-dinitro-: INACTIVE

Anwendungen · 1 Eintrag

VerwendenIt is used to produce 3-(2-hydroxy-3,5-dinitro-phenyl)-propenal with acetaldehyde. 3,5-Dinitrosalicylaldehyde has been used in the preparation of salicyldimine ligand via Schiff base condensation with allyl-substituted aniline, 3-hydroxycoumarins2, chromogenic proteinase substrates and ruthenium(II) chiral Schiff base complexes.