4-Formylbenzoesure

4-CARBOXYBENZALDEHYDE · Benzoic acid, 4-formyl- · TEREPHTHALALDEHYDIC ACID · 4-Formylbenzoic acid Vetec(TM) reagent grade, 97% · 4-FormyL · Carboxybenzaldehyde · P-FORMYLBENZOIC ACID · NSC 15797

https://huagongshe.com/de/chemical/12088

Identifikatoren & physikalische Daten

CAS No.	619-66-9
Summenformel	C8H6O3
Durchschnittliche Molmasse	150,13 g/mol
Monoisotopische Masse	150,03169405 g/mol
SMILES	O=Cc1ccc(C(=O)O)cc1
InChIKey	GOUHYARYYWKXHS-UHFFFAOYSA-N
PubChem CID	12088
ChEMBL	CHEMBL113897
ChEBI	CHEBI:191179
EC No.	210-607-4
DTXSID	DTXSID3027249
Lokaler Name	4-Formylbenzoesure

Chemische & physikalische Eigenschaften

XLogP	1,8
Polarare Oberfläche (TPSA)	54,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	11
Formalladung	0
Komplexität	157
Stoffklassen	Other Classes -> Benzoic Acid Derivatives
Löslichkeit	SLIGHTLY SOLUBLE IN HOT WATERVERY SOLUBLE IN ALCOHOLSOLUBLE IN ETHER AND IN CHOLROFORMDMSOSoluble in water, methanol, DMSO, ether, and chloroform.
Siedepunkt	SUBLIMES BEFORE REACHING BOILING POINT231.65°C (rough estimate)
Schmelzpunkt	256 °C247 °C(lit.)
Dampfdruck	0.000375 [mmHg]
Physical Description	White powder[MSDSonline]
Dichte	1.2645 (rough estimate)
Brechungsindex	1.4500 (estimate)
Lagerbedingungen	Store below +30°C.
Aggregatzustand	Fine Crystalline Powder
pKa (Säurekonstante)	3.77(at 25℃)
Farbe	Yellow
pH	3.5 (1g/l, H2O, 20℃)
BRN	471734
InChI	1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKey	GOUHYARYYWKXHS-UHFFFAOYSA-N
SMILES	[H]C(=O)c1ccc(cc1)C(O)=O
CAS Datenbank	619-66-9(CAS DataBase Reference)
NIST chemische Informationen	Benzoic acid, 4-formyl-(619-66-9)
EPA chemische Informationen	Benzoic acid, 4-formyl- (619-66-9)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 20-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18952Benzoic acid, 4-formyl-: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	An irritant[MSDSonline]
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Non-Human Toxicity Excerpts	INTERACTIONS OF P-CARBOXYBENZALDEHYDE WITH RAT LIVER MITOCHONDRIA WAS EXAMINED IN VITRO. ALTHOUGH PYRUVATE/MALEATE- & SUCCINATE-MEDIATED RESPIRATION, AS WELL AS THAT MEDIATED BY OTHER CITRIC ACID CYCLE INTERMEDIATES, WERE INHIBITED, CYTOCHROME C OXIDASE WAS NOT INHIBITED.
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
Zollcode	29183000
RTECS-Nr.	WZ0440000
R-Sätze (R)	36/37/38-33
Gefahrensymbole	Xi
hazard_note	Irritant
Sicherheitshinweise (S)	26-36-24/25
Lagerklasse	11 - Combustible Solids
Gefahrstoffdaten	619-66-9(Hazardous Substances Data)

Anwendungen & Verwendung

Beschreibung

4-Formylbenzoic acid, also known as 4-Carboxybenzaldehyde, is a white crystalline powder with a molecular formula of C8H5O3. It is insoluble in water but can be dissolved in DMF. This compound has the ability to undergo esterification reactions and alcohol-aldehyde condensation reactions with alcohols. 4-Formylbenzoic acid is a metabolite of aldehydes. It is an important intermediate for organic synthesis, widely used in medicine, pesticides, coatings, liquid crystal raw materials, polymer materials and perfume raw materials.

Verwenden

4-Formylbenzoic acid is usually used as reagent during esterification of 2,2,6,6-tetramethyl-4-oxopiperidinyl-1-oxyl to yield 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 4-formylbenzoate.