Ethyl-4-cyanbenzoat

Ethyl 4-cyanobenzoate

HCID 81589CAS 7153-22-2

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Grundinformationen

Standard-SMILES: CCOC(=O)c1ccc(C#N)cc1
InChIKey: JLSSWDFCYXSLQX-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Namen und Bezeichner

Bevorzugter Name: Ethyl 4-cyanobenzoate
IUPAC: ethyl 4-cyanobenzoate
Lokaler Name: Ethyl-4-cyanbenzoat
Englischer Name: Ethyl 4-cyanobenzoate
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

Ethyl 4-cyanobenzoate7153-22-2Benzoic acid, 4-cyano-, ethyl esterDTXSID10221769EINECS 230-500-6NSC 626894-Cyanobenzoic acid, ethyl esterBENZOIC ACID,4-CYANO,ETHYL ESTERRefChem:138762DTXCID90144260230-500-6InChI=1/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H

Weitere Namen anzeigen

RARECHEM AL BI 0074ethyl cyanobenzoateEthyl p-cyanobenzoateEthyl 4-cyanobenzoate 99%Ethyl 4-cyanobenzoate,99%Ethyl 4-cyanobenzoate, 97.5%P-CYANOBENZOIC ACID ETHYL ESTER

JLSSWDFCYXSLQX-UHFFFAOYSA-NBenzoic acid, 4-cyano-,ethyl esterMFCD000018244-cyanobenzoic acid ethyl esterp-cyano ethyl benzoate4-Cyano-benzoic acid ethyl esterNSC62689NSC-62689

Datenbank-Bezeichner

CAS: 7153-22-2
PubChem CID: 81589
DTXSID: DTXSID10221769
EC Number: 230-500-6
Nikkaji: J227.417E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 50,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 220

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1393

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-54 °C (lit.)
Siedepunkt: 140 °C/11mmHg · 140°C/11mmHg(lit.)
Dichte: 1.1999 · 1.1999 (rough estimate)
Brechungsindex: 1.506 · 1.5060 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: 1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
InChIKey: JLSSWDFCYXSLQX-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(cc1)C#N
CAS Datenbank: 7153 · 7153-22-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · Ethyl 4-cyanobenzoate(7153-22-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 40 reports by companies from 3 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.