3-Fluoro-4-hydroxymethylbenzonitrile

HCID 11480543

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Grundinformationen

CAS: 219873-06-0
Standard-SMILES: N#Cc1ccc(CO)c(F)c1
InChIKey: YGAURRAHPYQHDC-UHFFFAOYSA-N
Summenformel: C8H6FNO
Durchschnittliche Molmasse: 151,14 g/mol
Monoisotopische Masse: 151,04334203

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-4-hydroxymethylbenzonitrile
IUPAC: 3-fluoro-4-(hydroxymethyl)benzonitrile
Englischer Name: 4-Cyano-2-fluorobenzyl alcohol
Summenformel: C8H6FNO
Molmasse: 151.14

Namen und Synonyme

3-Fluoro-4-hydroxymethylbenzonitrileRefChem:501759683-699-03-fluoro-4-(hydroxymethyl)benzonitrile219873-06-04-cyano-2-fluorobenzyl alcoholMFCD090377793-Fluoro-4-(hydroxymethyl)-benzonitrileBenzonitrile, 3-fluoro-4-(hydroxymethyl)-CL9328AKOS009345801AC-26131

Weitere Namen anzeigen

4-Cyano-2-florobenzyl alcohol2-fluoro-4-cyanobenzyl alcohol4-hydroxymethyl-3-fluorobenzonitrile3-(cyanomethyl)-4-fluorobenzyl alcohol3-Fluoro-4-(hydroxymethyl)benzonitrile 97%3-Fluoro-4-(hydroxymethyl)benzonitrile99+%Benzonitrile, 3-fluoro-4-(hydroxymethyl)- (9CI)

3-Fluoro-4-(hydroxymethyl)benzonitrile, 97%AMY14304SCHEMBL1162443SCHEMBL15018170SCHEMBL29518342SCHEMBL29924288DTXSID904671683-Fluoro-4-hydroxymethylbenzonitril

Datenbank-Bezeichner

CAS: 219873-06-0
PubChem CID: 11480543
DTXSID: DTXSID90467168
EC Number: 683-699-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 44 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-68°C
Siedepunkt: 288.8 · 288.8±30.0 °C(Predicted)
Dichte: 1.27 g/mL · 1.27 g/mL at 25 °C
storage temp.: Sealed in dry,Room Temperature
pka: 13.51 · 13.51±0.10(Predicted)
Aggregatzustand: crystalline powder
Farbe: Faint/pale lemon/gold
InChI: InChI=1S/C8H6FNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2
InChIKey: YGAURRAHPYQHDC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CO)C(F)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesEye Dam. 1 (95.2%)

Sicherheitsdaten

wgk: 1
hs_code: 2926907090
risk_code: 41
hazard_code: Xi
safety_code: 26-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Cyano-2-fluorobenzyl alcohol is an essential drug intermediate and is widely applied to the synthesis of various drugs. For example: S1P1 Receptor agonists, drugs for treating Alzheimer's disease BMS708163, amides for treating arrhythmia, etc.