4-Nitrobenzonitril

4-Nitrobenzonitrile

HCID 12090CAS 619-72-7

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Grundinformationen

Standard-SMILES: N#Cc1ccc([N+](=O)[O-])cc1
InChIKey: NKJIFDNZPGLLSH-UHFFFAOYSA-N
Summenformel: C7H4N2O2
Durchschnittliche Molmasse: 148,12 g/mol
Monoisotopische Masse: 148,02727737

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: 4-Nitrobenzonitrile
IUPAC: 4-nitrobenzonitrile
Lokaler Name: 4-Nitrobenzonitril
Englischer Name: 4-Nitrobenzonitrile
Summenformel: C7H4N2O2
Molmasse: 148.12

Namen und Synonyme

4-Nitrobenzonitrile619-72-7Benzonitrile, 4-nitro-4-CyanonitrobenzeneP-NITROBENZONITRILEp-CyanonitrobenzeneBenzonitrile, p-nitro-4QKT535WUANSC-5383DTXSID7060706RefChem:100049DTXCID6043179

Weitere Namen anzeigen

Nitrobenzonitrile4-nitro-benzonitrilP-NitroAKOS B004099Of nitrobenzenep-nitro-benzonitril

210-610-04-nitrobenzenecarbonitrile4-nitro-benzonitrileMFCD00007279CCRIS 23281-cyano-4-nitrobenzeneNSC 5383EINECS 210-610-0

Datenbank-Bezeichner

CAS: 619-72-7
PubChem CID: 12090
DTXSID: DTXSID7060706
UNII: 4QKT535WUA
EC Number: 210-610-0
Nikkaji: J47.813J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 69,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 192

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.25

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-147 °C(lit.)
Siedepunkt: 268.69 °C · 268.69°C (rough estimate)
Dichte: 1.4015 · 1.4015 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 1.65 g/l · 1.65g/l slightly soluble
Aggregatzustand: Fine Crystalline Powder
Farbe: Yellow
BRN: 972078 · 972078
InChI: InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
InChIKey: NKJIFDNZPGLLSH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C([N+]([O-])=O)C=C1
CAS Datenbank: 619 · 619-72-7(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzonitrile, 4-nitro-(619-72-7)
EPA chemische Informationen: 4 · Benzonitrile, 4-nitro- (619-72-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 44.6% (37 of 83) of reports.

Danger

H300 (55.4%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 83 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information4-Nitrobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 2 (55.4%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 2
hs_code: 29269095
RTECS-Nr.: DI4903500
risk_code: 23/24/25-36/37/38
hazard_code: T
safety_code: 36/37/39-45-28A-36/37-22-26
hazard_class: 6.1
packing_group: II
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 OralAcute Tox. 3 DermalAcute Tox. 3 Inhalation

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzonitrile, 4-nitro-: ACTIVE

Darstellung

synthetischeA good alternative reagent for aromatic amines bearing electron-withdrawing substituents is sodium perborate in acetic acid. 4-Nitrobenzonitrile was prepared (91%) from 4-aminobenzonitrile with this reagent.