5-Nitrothiophene-2-carbonitrile

HCID 519294CAS 16689-02-4

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Grundinformationen

Standard-SMILES: N#Cc1ccc([N+](=O)[O-])s1
InChIKey: FLYONFCGDKAMIH-UHFFFAOYSA-N
Summenformel: C5H2N2O2S
Durchschnittliche Molmasse: 154,15 g/mol
Monoisotopische Masse: 153,9836983

Namen und Bezeichner

Bevorzugter Name: 5-Nitrothiophene-2-carbonitrile
IUPAC: 5-nitrothiophene-2-carbonitrile
Englischer Name: 5-Nitrothiophene-2-carbonitrile
Summenformel: C5H2N2O2S
Molmasse: 154.15

Namen und Synonyme

5-Nitrothiophene-2-carbonitrile16689-02-4DTXSID10333957RefChem:103281DTXCID50285047623-748-5FLYONFCGDKAMIH-UHFFFAOYSA-N5-Nitro-2-thiophenecarbonitrile2-Thiophenecarbonitrile, 5-nitro-MFCD000524015-Nitrothiophene-2-carbonitirileMaybridge1_005980

Weitere Namen anzeigen

5-Nitro-2-cyanothiopheneAKOS 92290BUTTPARK 121\04-205-CYANO-2-NITROTHIOPHENE2-Nitrothiophene-5-carbonitrile2-Thiophenecarbonitrile,5-nitro-5-Nitrothiophene-2-carbonitrile 98%

SCHEMBL2223275-nitrothiophen-2-carbonitrileHMS558H185-nitro-thiophene-2-carbonitrileAC-26755SY0119872-Cyano-5-nitrothiophene5-nitro-2-thiophene

Datenbank-Bezeichner

CAS: 16689-02-4
PubChem CID: 519294
DTXSID: DTXSID10333957
ChEMBL: CHEMBL2323851
EC Number: 623-748-5
Nikkaji: J350.589H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 97,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 192

Physikochemische Eigenschaften

Schmelzpunkt: 42 · 42-46 °C
Siedepunkt: 273.9 · 273.9±25.0 °C(Predicted)
Dichte: 1.5 · 1.50±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
BRN: 123934 · 123934
InChI: InChI=1S/C5H2N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H
InChIKey: FLYONFCGDKAMIH-UHFFFAOYSA-N
SMILES: C1(C#N)SC([N+]([O-])=O)=CC=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (89.1%)

Sicherheitsdaten

F: 10-13-23
wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29349990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3