3-Aminoacetophenon

3'-Aminoacetophenone

HCID 7417CAS 99-03-6

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Grundinformationen

Standard-SMILES: CC(=O)c1cccc(N)c1
InChIKey: CKQHAYFOPRIUOM-UHFFFAOYSA-N
Summenformel: C8H9NO
Durchschnittliche Molmasse: 135,16 g/mol
Monoisotopische Masse: 135,06841391

Überblick

3'-Aminoacetophenone is an aromatic ketone.

Namen und Bezeichner

Bevorzugter Name: 3'-Aminoacetophenone
IUPAC: 1-(3-aminophenyl)ethanone
Lokaler Name: 3-Aminoacetophenon
Englischer Name: 3-Aminoacetophenone
Summenformel: C8H9NO
Molmasse: 135.16

Namen und Synonyme

3'-Aminoacetophenone1-(3-Aminophenyl)ethanone99-03-6m-Aminoacetophenone3-AMINOACETOPHENONEEthanone, 1-(3-aminophenyl)-H366ULD45Xmeta-aminoacetophenoneNSC-7637DTXSID0021830RefChem:90303DTXCID601830

Weitere Namen anzeigen

95.2aminoacetophenonem-amino-acetophenon3’-amino-acetophenon

202-722-33-Acetylanilinem-Acetylaniline1-(3-aminophenyl)ethan-1-onem-Aminoacetylbenzene3-AminoacetofenonAcetophenone, 3'-amino-Acetophenone, m-amino-

Datenbank-Bezeichner

CAS: 99-03-6
PubChem CID: 7417
DTXSID: DTXSID0021830
ChEMBL: CHEMBL3408644
ChEBI: CHEBI:182866
UNII: H366ULD45X
EC Number: 202-722-3
Nikkaji: J3.226C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 43,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 133

Experimentelle und physikochemische Eigenschaften

Chemical ClassesIndustrial compound

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 94 · 94-98 °C(lit.)
Siedepunkt: 289 · 289-290 °C(lit.)
Dichte: 1.1031 · 1.1031 (rough estimate)
Dampfdruck: 1.319 Pa · 1.319Pa at 25℃
Brechungsindex: 1.57 · 1.5700 (estimate)
Flammpunkt: 289 · 289-291°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.41 · 3.41±0.10(Predicted)
Farbe: Yellow to light brown crystalline powder
Wasserlöslichkeit: 7.056 g/L · 7.056g/L(37.5 ºC)
Merck: 14 · 14,413
BRN: 386009 · 386009
InChI: 1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
InChIKey: CKQHAYFOPRIUOM-UHFFFAOYSA-N
SMILES: CC(=O)c1cccc(N)c1
LogP: 0.83 · 0.83
CAS Datenbank: 99 · 99-03-6(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Aminoacetophenone(99-03-6)
EPA chemische Informationen: 3 · 3-Aminoacetophenone (99-03-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Cease Manufacture Update: 09-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17591

3'-Aminoacetophenone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29223900
RTECS-Nr.: AM5800000
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 36/37-36-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationEthanone, 1-(3-aminophenyl)-: ACTIVE

Anwendungen

Verwenden3'-Aminoacetophenone has potential anti-bacterial properties in addition to being used in the synthesis of selective antagonists at human A2B adenosine receptors. As well, it is used in the synthesis of HIV-1 Integrase Inhibitors.