1,2-Benzenedicarbonitrile, 3-nitro-

HCID 162652CAS 51762-67-5

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Grundinformationen

Standard-SMILES: N#Cc1cccc([N+](=O)[O-])c1C#N
InChIKey: UZJZIZFCQFZDHP-UHFFFAOYSA-N
Summenformel: C8H3N3O2
Durchschnittliche Molmasse: 173,13 g/mol
Monoisotopische Masse: 173,02252634

Namen und Bezeichner

Bevorzugter Name: 1,2-Benzenedicarbonitrile, 3-nitro-
IUPAC: 3-nitrobenzene-1,2-dicarbonitrile
Englischer Name: 3-Nitrophthalonitrile
Summenformel: C8H3N3O2
Molmasse: 173.13

Namen und Synonyme

3-Nitrophthalonitrile51762-67-52,3-Dicyanonitrobenzene1,2-Benzenedicarbonitrile, 3-nitro-3-Nitrophthalodinitrile3-Nitro-1,2-benzenedicarbonitrileDTXSID5073531RefChem:215453DTXCID5041069450-650-8610-727-03-nitrobenzene-1,2-dicarbonitrile

Weitere Namen anzeigen

3NPNColored sand3-Nitrophthanitrile3- NITRO PTHALONITRILE3-NITRO-PHTHALODINITRILE3-Nitrophthalonitrile>3-Nitrophthalonitrile,99%

1,2-Dicyano-3-nitrobenzeneMFCD00191558nitrophthalonitrile3-Nitro-1,2-dicyanobenzeneCS-W017559N0566F0017-19303-nitro-phthalonitrile

Datenbank-Bezeichner

CAS: 51762-67-5
PubChem CID: 162652
DTXSID: DTXSID5073531
EC Number: 450-650-8、610-727-0
Nikkaji: J383.042J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 93,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 302

Physikochemische Eigenschaften

Schmelzpunkt: 162 · 162-165 °C (lit.)
Siedepunkt: 386.1 · 386.1±37.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
Dampfdruck: 0 Pa · 0Pa at 20-25℃
storage temp.: room temp
Aggregatzustand: Powder
Farbe: White to Light yellow to Green
Wasserlöslichkeit: Soluble in methanol. Insoluble in water.
BRN: 2263686 · 2263686
Major Application: diagnostic assay manufacturinghematologyhistology
InChI: InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
InChIKey: UZJZIZFCQFZDHP-UHFFFAOYSA-N
SMILES: C1(C#N)=CC=CC([N+]([O-])=O)=C1C#N
LogP: 0.3 at · 0.3 at 25℃
Oberflächenspannung: 70.3 mN/m · 70.3mN/m at 212.5mg/L and 25℃
CAS Datenbank: 51762 · 51762-67-5(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,2-Benzenedicarbonitrile, 3-nitro- (51762-67-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Regulatory InformationStatus: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2471

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (100%)

Acute Tox. 4 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29269090
RTECS-Nr.: CZ1953200
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn
safety_code: 26-36-45-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Nitrophthalonitrile can be used in solar cells. Dyes and metabolites.

Darstellung · 1 Eintrag

synthetischeThe synthesis of 3-nitrophthalonitrile started with the nitration in position 3 of phthalimide followed by the formation of 3-nitrophthalamide; then dehydration by the thionyl chloride in N, N-dimethylformamide leads to 3-nitrophthalonitrile.Synthesis of 3-Nitrophthalonitrile