3,5-Dimethyl-4-hydroxybenzonitrile

HCID 20176CAS 4198-90-7

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Grundinformationen

Standard-SMILES: Cc1cc(C#N)cc(C)c1O
InChIKey: WFYGXOWFEIOHCZ-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Überblick

4-Hydroxy-3,5-dimethylbenzonitrile is a hydroxytoluene.

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethyl-4-hydroxybenzonitrile
IUPAC: 4-hydroxy-3,5-dimethylbenzonitrile
Englischer Name: 4-hydroxy-3,5-dimethyl-benzenecarbonitrile
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

4-Hydroxy-3,5-dimethylbenzonitrile4198-90-73,5-Dimethyl-4-hydroxybenzonitrileBENZONITRILE, 3,5-DIMETHYL-4-HYDROXY-BRN 2574734FP7F5WF7R4DTXSID00194791BENZONITRILE, 4-HYDROXY-3,5-DIMETHYL-RefChem:486988CHEMBL-4207620DTXCID40117282619-915-7

Weitere Namen anzeigen

TIMTEC-BB SBB0058194-CYANO-2,6-DIMETHYLPHENOLE3,5-DiMethyl-4-hydroxyben...4-Hydroxy-3,5-Dimethylbenzonit3,5 Dimethyl 4 Hydrobenzonitrile3,5-dimethyl-4-hydroxy-benzonitril

2,6-Dimethyl-4-cyanophenol4-Cyano-2,6-dimethylphenol4-Hydroxy-3,5-DiMethyl-BenzonitrileMFCD00221716CHEMBL42076204-hydroxy-3,5-dimethylbenzenecarbonitrile4-Hydroxy-3,5-dimethyl-benzonitrile; 2,6-Dimethyl-4-cyanophenol; 4-Cyano-2,6-dimethylphenol; 4-Hydroxy-3,5-dimethylbenzonitrile;UNII-FP7F5WF7R4

Datenbank-Bezeichner

CAS: 4198-90-7
PubChem CID: 20176
DTXSID: DTXSID00194791
ChEMBL: CHEMBL4207620
ChEBI: CHEBI:194833
UNII: FP7F5WF7R4
EC Number: 619-915-7
Nikkaji: J87.866I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 44 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 123 · 123-127 °C
Siedepunkt: 267.28 °C · 267.28°C (rough estimate)
Dichte: 1.1135 · 1.1135 (rough estimate)
Dampfdruck: 0.005 Pa · 0.005Pa at 25℃
Brechungsindex: 1.529 · 1.5290 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Powder
pka: 1 · pK1:8.27 (25°C)
Farbe: White to beige
Wasserlöslichkeit: 320 mg/L · 320mg/L at 20℃
InChI: InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChIKey: WFYGXOWFEIOHCZ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(C)=C(O)C(C)=C1
LogP: 1.6 at · 1.6 at 20℃
CAS Datenbank: 4198 · 4198-90-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H300 (87%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 2 (87%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29269095
RTECS-Nr.: DI4359000
risk_code: 25-36-32-20/21/22-36/37/38
Toxizität: mouse,LD50,intraperitoneal,650mg/kg (650mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960.
hazard_code: T,Xn,Xi
hazard_note: Toxic
safety_code: 26-45-36/37
hazard_class: IRRITANT
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2