2-Nitrobenzonitril

o-Nitrobenzonitrile

HCID 11922

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Grundinformationen

CAS: 612-24-8
Standard-SMILES: N#Cc1ccccc1[N+](=O)[O-]
InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N
Summenformel: C7H4N2O2
Durchschnittliche Molmasse: 148,12 g/mol
Monoisotopische Masse: 148,02727738

Namen und Bezeichner

Bevorzugter Name: o-Nitrobenzonitrile
IUPAC: 2-nitrobenzonitrile
Lokaler Name: 2-Nitrobenzonitril
Englischer Name: 2-Nitrobenzonitrile
Summenformel: C7H4N2O2
Molmasse: 148.12

Namen und Synonyme

2-Nitrobenzonitrile612-24-8o-NitrobenzonitrileBenzonitrile, 2-nitro-o-Cyanonitrobenzene2-CyanonitrobenzeneBENZONITRILE, o-NITRO-DRC6U29FCINSC 1994CCRIS 23262-cyano-1-nitrobenzeneEINECS 210-301-0

Weitere Namen anzeigen

2-nitro-benzonitrilo-nitro-benzonitrilBenzonitrile,2-nitro-1-Nitro-2-cyanobenzene

AI3-16688NSC-1994NITROBENZONITRILE, 2-DTXSID80210100RefChem:855301Benzonitrile, 2-nitro-(9CI)DTXCID40132591210-301-0

Datenbank-Bezeichner

CAS: 612-24-8
PubChem CID: 11922
DTXSID: DTXSID80210100
UNII: DRC6U29FCI
EC Number: 210-301-0
Nikkaji: J2.994G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 69,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 107 · 107-109 °C (lit.) 108-110 °C
Siedepunkt: 165 °C · 165 °C (16 mmHg)
Dichte: 1.4015 · 1.4015 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
Flammpunkt: 165 °C/16mm · 165°C/16mm
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
Farbe: Yellow
Wasserlöslichkeit: Insoluble in water.
BRN: 638987 · 638987
InChI: InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1[N+]([O-])=O
CAS Datenbank: 612 · 612-24-8(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Nitrobenzoic acid nitrile(612-24-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 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

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (88.9%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29269090
RTECS-Nr.: DI4903000
risk_code: 20/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenET catalysis of Au25 in intramolecular cascade reaction of 2-nitrobenzonitrile, from which 2-amniobenzamide (a precursor of significant pharmaceuticals20,21) is produced with high yield. fluorodenitration of 2-nitrobenzonitrile with Rb18F in DMSO gave an 85% yield of the 18F-labelled benzonitrile after only 20 minutes at 150°C.