4-Hydroxy-3-nitrobenzonitril

4-Hydroxy-3-nitrobenzonitrile

HCID 76758

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Grundinformationen

CAS: 3272-08-0
Standard-SMILES: N#Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: INBLGVOPOSGVTA-UHFFFAOYSA-N
Summenformel: C7H4N2O3
Durchschnittliche Molmasse: 164,12 g/mol
Monoisotopische Masse: 164,02219199

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3-nitrobenzonitrile
IUPAC: 4-hydroxy-3-nitrobenzonitrile
Lokaler Name: 4-Hydroxy-3-nitrobenzonitril
Englischer Name: 4-Hydroxy-3-nitrobenzonitrile
Summenformel: C7H4N2O3
Molmasse: 164.12

Namen und Synonyme

4-Hydroxy-3-nitrobenzonitrile3272-08-0Benzonitrile, 4-hydroxy-3-nitro-4-Cyano-2-nitrophenolEINECS 221-899-8DTXSID60186394RefChem:523848DTXCID70108885221-899-82-Nitro-4-cyanophenol3-nitro-4-hydroxybenzonitrile4-Hydroxy-3-nitro-benzonitrile

Weitere Namen anzeigen

4-cyano-2-nitrophenolate4-HYDROXY-3-NITROBENZONITRILE 97%4-Hydroxy-3-nitrobenzonitrile,97%4-BROMO-2,6-DIETHOXY-1-NITROBENZENE4-Hydroxy-3-nitrobenzonitrile ISO 9001：2015 REACH

MFCD000707754-Hydroxy-3-nitrobenzonitrile, 98%CS-W008477EN300-533844-hydroxy-3-nitrobenzenecarbonitrile2-Nitro-4-cyano phenolbenzonitrile, 4-hydroxyPCQ4PKY4SY

Datenbank-Bezeichner

CAS: 3272-08-0
PubChem CID: 76758
DTXSID: DTXSID60186394
UNII: PCQ4PKY4SY
EC Number: 221-899-8
Nikkaji: J262.374I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 89,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 227

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 146 · 146-148 °C (lit.)
Siedepunkt: 291.56 °C · 291.56°C (rough estimate)
Dichte: 1.5018 · 1.5018 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 4.66 · 4.66±0.14(Predicted)
InChI: InChI=1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H
InChIKey: INBLGVOPOSGVTA-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(O)C([N+]([O-])=O)=C1
CAS Datenbank: 3272 · 3272-08-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzonitrile, 4-hydroxy-3-nitro-

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39-36/37/39-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Hydroxy-3-nitrobenzonitrile may be used in the synthesis of:3-azido-4-methoxybenzonitrile4-methoxy-3-nitrobenzonitrileethyl [2,2-dimethyl-6-(Δ2-thiazolin-2-yl)-4H-l,4-benzoxazin-3-one-4-yl]butyrate