Benzoic acid, 4-(acetyloxy)-
Grundinformationen
- CAS
2345-34-8- Standard-SMILES
CC(=O)Oc1ccc(C(=O)O)cc1- InChIKey
GDBUZIKSJGRBJP-UHFFFAOYSA-N- Summenformel
- C9H8O4
- Durchschnittliche Molmasse
- 180,16 g/mol
- Monoisotopische Masse
- 180,04225874
Überblick
4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of phenyl acetates and a member of benzoic acids.
Namen und Bezeichner
- Bevorzugter Name
- Benzoic acid, 4-(acetyloxy)-
- IUPAC
- 4-acetyloxybenzoic acid
- Englischer Name
- 4-Acetoxybenzoic acid
- Summenformel
- C9H8O4
- Molmasse
- 180.16
Namen und Synonyme
4-ACETOXYBENZOIC ACID2345-34-8Benzoic acid, 4-(acetyloxy)-p-Acetoxybenzoic acidp-Acetyloxybenzoic acidp-Carboxyphenyl acetateBenzoic acid, p-hydroxy-, acetateAI3-20213NSC 11340EINECS 219-066-9RefChem:565908219-066-9
Weitere Namen anzeigen
LR-674-acetyloxybenzoateRARECHEM AL BE 00824-Acetoxybenzoic aci4-Acetate-benzoic acid
4-(Acetyloxy)benzoic acid4-Carboxyphenyl acetate4-Acetoxy benzoic acidp-Hydroxybenzoic acid acetate4-acetyloxybenzoic acid4-AcetoxybenzoicacidMFCD000025404-Acetoxy-benzoic acid
Datenbank-Bezeichner
- CAS
2345-34-8- PubChem CID
- 16865
- DTXSID
DTXSID1062334- ChEMBL
CHEMBL131987- ChEBI
CHEBI:86560- UNII
- 5L73XP7H9J
- EC Number
- 219-066-9
- Nikkaji
- J120.950G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 63,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 204
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical shift
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 190 · 190-194 °C (lit.)
- Siedepunkt
- 272.96 °C · 272.96°C (rough estimate)
- Dichte
- 1.2933 · 1.2933 (rough estimate)
- Brechungsindex
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- almost transparency in Methanol
- Aggregatzustand
- powder to crystal
- pka
- 1 · pK1: 4.38 (25°C)
- Farbe
- White to Almost white
- BRN
- 1871997 · 1871997
- InChI
- 1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationChemical: Benzoic acid, 4-(acetyloxy)-
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29189900
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 4-(acetyloxy)-: ACTIVE
Anwendungen
Verwenden4-Acetoxybenzoic acid has been used in the preparation of poly(4-hydroxybenzoate).
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: 4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of benzoic acids and a member of phenyl acetates.
Zugehörige Reaktionen
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Notizen zur Verbindung
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