4-Chlor-3-nitrobenzonitril

Benzonitrile, 4-chloro-3-nitro-

HCID 13655CAS 939-80-0

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Grundinformationen

Standard-SMILES: N#Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XBLPHYSLHRGMNW-UHFFFAOYSA-N
Summenformel: C7H3ClN2O2
Durchschnittliche Molmasse: 182,56 g/mol
Monoisotopische Masse: 181,988305

Namen und Bezeichner

Bevorzugter Name: Benzonitrile, 4-chloro-3-nitro-
IUPAC: 4-chloro-3-nitrobenzonitrile
Lokaler Name: 4-Chlor-3-nitrobenzonitril
Englischer Name: 4-Chloro-3-nitrobenzonitrile
Summenformel: C7H3ClN2O2
Molmasse: 182.56

Namen und Synonyme

4-Chloro-3-nitrobenzonitrile939-80-0BENZONITRILE, 4-CHLORO-3-NITRO-4-Chlor-3-nitrobenzonitrilBRN 16391114-Chlor-3-nitrobenzonitril [Czech]EINECS 213-364-2DTXSID50239868RefChem:566240DTXCID00162359213-364-23-Nitro-4-chlorobenzonitrile

Weitere Namen anzeigen

LABOTEST-BB LT001601474-chloro-3-nitro-benzonitril2-Nitro-4-cyanophenyl chlorideBenzonitrile,4-chloro-3-nitro-4-Cyano-2-nitro-1-chlorobenzene4-Chloro-3-nitrobenzonitrile,97%

4-Chloro-3-nitro-benzonitrileMFCD00016987CHEMBL541624-chloro-3-nitrobenzenecarbonitrile2-Chloro-5-cyanonitrobenzeneLN9NCA5P2MSCHEMBL64634-chloro-3-nitrobenzonitril

Datenbank-Bezeichner

CAS: 939-80-0
PubChem CID: 13655
DTXSID: DTXSID50239868
ChEMBL: CHEMBL54162
UNII: LN9NCA5P2M
EC Number: 213-364-2
Nikkaji: J42.013A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 69,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 229

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-100 °C (lit.)
Siedepunkt: 284.8 · 284.8±25.0 °C(Predicted)
Dichte: 1.6133 · 1.6133 (rough estimate)
Brechungsindex: 1.5557 · 1.5557 (estimate)
storage temp.: Sealed in dry,Room Temperature
Wasserlöslichkeit: Slightly soluble in water
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Green
BRN: 1639111 · 1639111
InChI: InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey: XBLPHYSLHRGMNW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Cl)C([N+]([O-])=O)=C1
CAS Datenbank: 939 · 939-80-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.；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.