α-Hydroxy-m-phenoxyphenylacetonitril

Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-

HCID 93218CAS 39515-47-4

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Grundinformationen

Standard-SMILES: N#CC(O)c1cccc(Oc2ccccc2)c1
InChIKey: GXUQMKBQDGPMKZ-UHFFFAOYSA-N
Summenformel: C14H11NO2
Durchschnittliche Molmasse: 225,24 g/mol
Monoisotopische Masse: 225,07897859

Namen und Bezeichner

Bevorzugter Name: Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-
IUPAC: 2-hydroxy-2-(3-phenoxyphenyl)acetonitrile
Lokaler Name: (3-Phenoxyphenyl)glykolonitril
Englischer Name: 3-PHENOXYBENZALDEHYDE CYANOHYDRIN, 70 WT% SOLUTION IN ETHER
Summenformel: C14H11NO2
Molmasse: 225.25

Namen und Synonyme

(3-Phenoxyphenyl)glycolonitrilealpha-cyano-3-phenoxybenzyl alcohol(S)-(-)-alpha-Cyano-3-phenoxybenzyl alcoholBenzeneacetonitrile, alpha-hydroxy-3-phenoxy-Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-alpha-Hydroxy-3-phenoxybenzeneacetonitrile (alphaS)-Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (S)-Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-EC 441-070-6RefChem:562977Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-, (.alpha.S)-254-486-6

Weitere Namen anzeigen

Cyhalothrin Impurity 272-Hydroxy-2-(3-phenoxyphenyl)α-Cyano-3-phenoxybenzyl alcohol3-Phenoxybenzaldehydecyanhydrin3-Phenoxybenzaldehydecyanohydrinealpha-Cyano-m-phenoxybenzyl alcoholA-HYDROXY-3-PHENOXY BENZACETONITRILE

2-hydroxy-2-(3-phenoxyphenyl)acetonitrile39515-47-43-Phenoxybenzaldehyde cyanohydrin52315-06-73-Phenoxybenzaldehydecyanohydrin3-Phenoxymandelonitrilem-Phenoxybenzaldehyde cyanohydrinMFCD00001861

Datenbank-Bezeichner

CAS: 39515-47-4、52315-06-7、61826-76-4
PubChem CID: 93218
DTXSID: DTXSID00885773
EC Number: 254-486-6、257-841-3
Nikkaji: J43.143E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 53,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 277

Physikochemische Eigenschaften

Schmelzpunkt: 79 ℃ · 79℃ (ethanol )
Siedepunkt: 399.8 · 399.8±32.0 °C(Predicted)
Dichte: 1.22 · 1.220±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Chloroform, DMSO
Aggregatzustand: Oil
pka: 10.33 · 10.33±0.20(Predicted)
Farbe: Clear Yellow
Stabilität: Unstable in Solution
InChI: InChI=1S/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H
InChIKey: GXUQMKBQDGPMKZ-UHFFFAOYSA-N
SMILES: O(C1C=CC=CC=1)C1C=CC=C(C(O)C#N)C=1
EPA chemische Informationen: -3 · Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy- (39515-47-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (98.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesFlam. Liq. 3 (98.8%)

Sicherheitsdaten

tsca: TSCA listed

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information · 2 Einträge

Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-: ACTIVE

Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-, (.alpha.S)-: INACTIVE

Anwendungen

Verwendenα-Hydroxy-3-phenoxybenzeneacetonitrile is an intermediate in synthesizing τ-Fluvalinate (F601100), a synthetic pyrethroid aracacide. τ-Fluvalinate is commonly used to control Varroa jacobsoni (a parasitic mite) in honey bee colonies.