4-Cyanbenzoylchlorid

4-Cyanobenzoyl chloride

HCID 80172CAS 6068-72-0

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Grundinformationen

Standard-SMILES: N#Cc1ccc(C(=O)Cl)cc1
InChIKey: USEDMAWWQDFMFY-UHFFFAOYSA-N
Summenformel: C8H4ClNO
Durchschnittliche Molmasse: 165,57 g/mol
Monoisotopische Masse: 164,9981414

Namen und Bezeichner

Bevorzugter Name: 4-Cyanobenzoyl chloride
IUPAC: 4-cyanobenzoyl chloride
Lokaler Name: 4-Cyanbenzoylchlorid
Englischer Name: 4-Cyanobenzoyl chloride
Summenformel: C8H4ClNO
Molmasse: 165.58

Namen und Synonyme

4-Cyanobenzoyl chloride6068-72-0p-CYANOBENZOYL CHLORIDEBenzoyl chloride, 4-cyano-4-cyanobenzoic acid chloridePara-cyanobenzoyl chlorideUNII-2577FDE7A84-(Chlorocarbonyl)benzonitrile2577FDE7A8EINECS 228-005-5Benzoyl chloride, p-cyano-CHEBI:184302

Weitere Namen anzeigen

SKL1277cyanobenzoylchlorideLABOTEST-BB LTBB0006774-cyanobenzoic chloride4-Cyanocbenzoyl chloride4-CyanbenzoesαurechloridBenzoylchloride,4-cyano-Benzoylchloride,p-cyano-

DTXSID80209493RefChem:98652DTXCID00131984228-005-54-Cyanobenzoylchloride4-Cyano-benzoyl chlorideMFCD000018224cyanobenzoyl chloride

Datenbank-Bezeichner

CAS: 6068-72-0
PubChem CID: 80172
DTXSID: DTXSID80209493
ChEBI: CHEBI:184302
UNII: 2577FDE7A8
EC Number: 228-005-5
Nikkaji: J32.734D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 197

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-70 °C(lit.)
Siedepunkt: 110 °C · 110 °C / 2mmHg
Dichte: 1.2744 · 1.2744 (rough estimate)
Brechungsindex: 1.543 · 1.5430 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Crystalline Powder
Farbe: Almost white to beige
Wasserlöslichkeit: Reacts with water.
BRN: 386729 · 386729
InChI: InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
InChIKey: USEDMAWWQDFMFY-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C1=CC=C(C#N)C=C1
CAS Datenbank: 6068 · 6068-72-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 6 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

Regulatory InformationStatus: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34067

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (83%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34067

Sicherheitsdaten

F: 10-21
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29269090
risk_code: 34
hazard_code: C
hazard_note: Irritant
safety_code: 26-36/37/39-45-24/25
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Cyanobenzoyl chloride has been used in the synthesis of new liquid crystalline heteroaromatic compounds containing the five-membered isoxazole, tetrazole and 1,2,4-oxadiazole rings. It has been used in the synthesis of substituted benzoate esters and to study their excited-state behavior.