3-Phenoxyanilin

3-Phenoxyaniline

HCID 77135CAS 3586-12-7

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Grundinformationen

Standard-SMILES: Nc1cccc(Oc2ccccc2)c1
InChIKey: UCSYVYFGMFODMY-UHFFFAOYSA-N
Summenformel: C12H11NO
Durchschnittliche Molmasse: 185,22 g/mol
Monoisotopische Masse: 185,08406397

Namen und Bezeichner

Bevorzugter Name: 3-Phenoxyaniline
IUPAC: 3-phenoxyaniline
Lokaler Name: 3-Phenoxyanilin
Englischer Name: 3-PHENOXYANILINE
Summenformel: C12H11NO
Molmasse: 185.22

Namen und Synonyme

3-PhenoxyanilineBenzenamine, 3-phenoxy-3-phenoxybenzenamineK14XXP3GJA3-(phenyloxy)aniline(3-phenoxyphenyl)amineUNII-K14XXP3GJANSC-57083DTXSID8063092EINECS 222-715-9NSC 57083RefChem:95293

Weitere Namen anzeigen

3-phenoxy-benzenamin3-AMINOPHENYL PHENYL ETHER3-PHENOXYANILINE ISO 9001：2015 REACH

DTXCID4039100UCSYVYFGMFODMY-UHFFFAOYSA-N3586-12-7m-Phenoxyaniline3-Aminodiphenyl etherm-Aminophenyl phenyl etherAniline, m-phenoxy-MFCD00041891

Datenbank-Bezeichner

CAS: 3586-12-7
PubChem CID: 77135
DTXSID: DTXSID8063092
ChEMBL: CHEMBL1642683
UNII: K14XXP3GJA
EC Number: 222-715-9
Nikkaji: J32.003J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Schmelzpunkt: 41 · 41-44 °C (lit.)
Siedepunkt: 329 · 329-330 °C (lit.)
Dichte: 1 · 1,158 g/cm3
Brechungsindex: 1.1583 · 1.1583
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, protect from light
Aggregatzustand: solid
pka: 3.87 · 3.87±0.10(Predicted)
Wasserlöslichkeit: Slightly soluble in water.
InChI: 1S/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2
InChIKey: UCSYVYFGMFODMY-UHFFFAOYSA-N
SMILES: Nc1cccc(Oc2ccccc2)c1
CAS Datenbank: 3586 · 3586-12-7(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzenamine, 3-phenoxy- (3586-12-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 44 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 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29222990
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenamine, 3-phenoxy-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden3-Phenoxyaniline is used as a reagent to synthesize nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway, these compounds are also potential anti-cancer agents. 3-Phenoxyaniline is also used as a reagent to synthesize inhibitors of the Dengue and West Nile virus proteases.