4-(2-Hydroxyethyl)benzonitrile

HCID 2800815CAS 69395-13-7

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Grundinformationen

Standard-SMILES: N#Cc1ccc(CCO)cc1
InChIKey: RBSJBNYPTGMZIH-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Überblick

4-(2-Hydroxyethyl)benzonitrile is a nitrile and a member of benzenes.

Namen und Bezeichner

Bevorzugter Name: 4-(2-Hydroxyethyl)benzonitrile
IUPAC: 4-(2-hydroxyethyl)benzonitrile
Englischer Name: 4-(2-HYDROXYETHYL)BENZONITRILE
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

4-(2-hydroxyethyl)benzonitrile69395-13-7DTXSID00384190RefChem:287242DTXCID10335214677-864-6MFCD000524612-(4-CYANOPHENYL)ETHANOL4-cyanophenethyl alcohol2-(4-CYANOPHENYL)ETHAN-1-ONEp-cyanophenethylalcoholBENZONITRILE, 4-(2-HYDROXYETHYL)-

Weitere Namen anzeigen

4-Cyanobenzeneethanol2-(4-CYANOPHENYL) ETHANOL4-(2-Hydroxyethyl)Benzonitrile,>98%Benzonitrile, 4-(2-hydroxyethyl)- (9CI)2-(4-Cyanophenyl)ethan-1-ol, 4-Cyanophenethyl alcohol

p-cyanophenethyl alcohol4-(2Hydroxyethyl)benzonitrile4-(2-hydroxyethyl)benzenecarbonitrileSCHEMBL320278orb3030603SCHEMBL8390135CHEMBL4534422CHEBI:194819

Datenbank-Bezeichner

CAS: 69395-13-7
PubChem CID: 2800815
DTXSID: DTXSID00384190
ChEMBL: CHEMBL4534422
ChEBI: CHEBI:194819
EC Number: 677-864-6
Nikkaji: J410.690C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 44 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 150

Physikochemische Eigenschaften

Schmelzpunkt: 50 · 50-51°C
Siedepunkt: 118 °C · 118 °C
Dichte: 1.12 · 1.12
Flammpunkt: 116 · 116-118°C/0.5mm
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Powder/Chunks
pka: 14.72 · 14.72±0.10(Predicted)
InChI: InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
InChIKey: RBSJBNYPTGMZIH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CCO)C=C1
CAS Datenbank: 69395 · 69395-13-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 3439
hs_code: 2926907090
risk_code: 20/21/22-36/37/38-22
hazard_code: Xn
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3