4-Formylphenylacetat

Benzaldehyde, 4-(acetyloxy)-

HCID 70144CAS 878-00-2

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Grundinformationen

Standard-SMILES: CC(=O)Oc1ccc(C=O)cc1
InChIKey: SEVSMVUOKAMPDO-UHFFFAOYSA-N
Summenformel: C9H8O3
Durchschnittliche Molmasse: 164,16 g/mol
Monoisotopische Masse: 164,04734412

Überblick

4-acetoxy benzaldehyde is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of phenyl acetates and a member of benzaldehydes.

Namen und Bezeichner

Bevorzugter Name: Benzaldehyde, 4-(acetyloxy)-
IUPAC: (4-formylphenyl) acetate
Lokaler Name: 4-Formylphenylacetat
Englischer Name: 4-ACETOXYBENZALDEHYDE
Summenformel: C9H8O3
Molmasse: 164.16

Namen und Synonyme

4-Formylphenyl acetatep-AcetoxybenzaldehydeBenzaldehyde, 4-(acetyloxy)-p-Hydroxybenzaldehyde acetateBenzaldehyde, p-hydroxy-, acetateAI3-31884EINECS 212-898-3NSC 40537DTXSID4061250RefChem:561357DTXCID8048600212-898-3

Weitere Namen anzeigen

4-AcetoxybenzaLTIMTEC-BB SBB008231P-FORMYLPHENYL ACETATEASINEX-REAG BAS 042926734-(Acetyloxy)benzaldehyde4-Acetoxybenzaldehyde 97%

4-Acetoxybenzaldehyde878-00-2(4-formylphenyl) acetate4-Acetoxy benzaldehydeMFCD00003384Acetic Acid 4-Formylphenyl Ester4-AcetoxybenzaldehdyeXS4J9N72WD

Datenbank-Bezeichner

CAS: 878-00-2
PubChem CID: 70144
DTXSID: DTXSID4061250
ChEBI: CHEBI:86559
UNII: XS4J9N72WD
EC Number: 212-898-3
Nikkaji: J195.171H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 169

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 213 °C · 213 °C
Siedepunkt: 152 · 152-153 °C/17 mmHg (lit.)
Dichte: 1.168 g/mL · 1.168 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.538(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow
Wichte: 1.168 · 1.168
BRN: 1101359 · 1101359
InChI: 1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKey: SEVSMVUOKAMPDO-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccc(C=O)cc1
CAS Datenbank: 878 · 878-00-2(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzaldehyde, 4-(acetyloxy)- (878-00-2)

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 57 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.