4-Formyl-3-nitrobenzonitrile

HCID 13238550CAS 90178-78-2

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Grundinformationen

Standard-SMILES: N#Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIKey: KNKVNTDAQHBEAW-UHFFFAOYSA-N
Summenformel: C8H4N2O3
Durchschnittliche Molmasse: 176,13 g/mol
Monoisotopische Masse: 176,02219199

Namen und Bezeichner

Bevorzugter Name: 4-Formyl-3-nitrobenzonitrile
IUPAC: 4-formyl-3-nitrobenzonitrile
Englischer Name: 4-FORMYL-3-NITROBENZONITRILE
Summenformel: C8H4N2O3
Molmasse: 176.13

Namen und Synonyme

4-formyl-3-nitrobenzonitrile90178-78-2DTXSID70531098RefChem:292961DTXCID70481887MFCD106968694-formyl-3-nitro-benzonitrileBENZONITRILE, 4-FORMYL-3-NITRO-4-cyano-2-nitrobenzaldehydeSCHEMBL125038SCHEMBL29805549KNKVNTDAQHBEAW-UHFFFAOYSA-N

Weitere Namen anzeigen

4-cyano-2-nitro-benzaldehyde

AKOS006303390AB58394AS-59366SY111720DB-118009CS-0045081F30248F228999

Datenbank-Bezeichner

CAS: 90178-78-2
PubChem CID: 13238550
DTXSID: DTXSID70531098
EC Number: 182-608-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 86,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 262

Physikochemische Eigenschaften

Schmelzpunkt: 110 °C · 110 °C(Solv: ligroine (8032-32-4))
Siedepunkt: 354.6 · 354.6±37.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.