Pyren-1-carbaldehyd

1-Pyrenecarboxaldehyde

HCID 232848CAS 3029-19-4

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Grundinformationen

Standard-SMILES: O=Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: RCYFOPUXRMOLQM-UHFFFAOYSA-N
Summenformel: C17H10O
Durchschnittliche Molmasse: 230,26 g/mol
Monoisotopische Masse: 230,07316494

Überblick

RN given refers to cpd with aldehyde group in position 1

Namen und Bezeichner

Bevorzugter Name: 1-Pyrenecarboxaldehyde
IUPAC: pyrene-1-carbaldehyde
Lokaler Name: Pyren-1-carbaldehyd
Englischer Name: 1-Pyrenecarboxaldehyde
Summenformel: C17H10O
Molmasse: 230.26

Namen und Synonyme

1-PYRENECARBOXALDEHYDE3029-19-41-Formylpyrene1-PyrenealdehydePyrene-1-aldehyde3-Formylpyrene3-Pyrenealdehyde3-Pyrenecarboxaldehyde1-Pyrene carboxaldehydeI9H95PVI1PDTXSID40184373RefChem:177481

Weitere Namen anzeigen

4-PyrenecarboxaldehydePyrenaldehyde1-Pyrenaldehyde1-PyrenecarboxaL

DTXCID50106864Pyrene-1-carbaldehyde3-Pyrenylaldehyde1-PyrenecarbaldehydeMFCD00004139pyrene-1-carboxaldehydeEINECS 221-196-6NSC 30811

Datenbank-Bezeichner

CAS: 3029-19-4
PubChem CID: 232848
DTXSID: DTXSID40184373
UNII: I9H95PVI1P
EC Number: 221-196-6
Nikkaji: J135.022F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,5
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 337

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons

SpringerMaterials PropertiesAngular frequency

LogP4.23

Physical DescriptionYellow solid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 123 · 123-126 °C (lit.)
Siedepunkt: 312.25 °C · 312.25°C (rough estimate)
Dichte: 1.135 · 1.1350 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: yellow
Wasserlöslichkeit: Insoluble in water.
BRN: 1874889 · 1874889
InChI: InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
InChIKey: RCYFOPUXRMOLQM-UHFFFAOYSA-N
SMILES: C1(C=O)=C2C3=C4C(C=C2)=CC=CC4=CC=C3C=C1
CAS Datenbank: 3029 · 3029-19-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Pyrene-carboxaldehyde(3029-19-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29122990
RTECS-Nr.: UR2450200
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung1-Pyrenecarboxaldehyde (PCA) is a bifunctional molecule containing a pyrene moiety and an aldehyde group. PCA can serve as a reducing agent capable of replacing toxic hydrazine in the chemical reduction of graphene oxide (GO). Numerous PCA molecules can be adsorbed onto the GO surface via strong π–π stacking and hydrophobic interactions between the pyrene moiety and the graphite plane. This successfully removes most of the oxygen-containing groups (such as epoxy and alkoxy groups) from the GO, thereby restoring the conjugated structure and electrical conductivity of graphene[6].

Verwenden1-Pyrenecarboxaldehyde is a important intermediate used in agrochemical, pharmaceutical and dyestuff field. It is used as a highly polarity-sensitive fluorophore for SNP typing.