4-Formylbenzoesure

4-Formylbenzoic acid

HCID 12088CAS 619-66-9
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Grundinformationen

Standard-SMILES
O=Cc1ccc(C(=O)O)cc1
InChIKey
GOUHYARYYWKXHS-UHFFFAOYSA-N
Summenformel
C8H6O3
Durchschnittliche Molmasse
150,13 g/mol
Monoisotopische Masse
150,03169405

Überblick

4-formylbenzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. It has a role as a plant metabolite. It is a member of benzaldehydes, a member of benzoic acids and a monocarboxylic acid. It is a conjugate acid of a 4-formylbenzoate.

Namen und Bezeichner

Bevorzugter Name
4-Formylbenzoic acid
IUPAC
4-formylbenzoic acid
Lokaler Name
4-Formylbenzoesure
Englischer Name
4-Formylbenzoic acid
Summenformel
C8H6O3
Molmasse
150.13

Namen und Synonyme

4-FORMYLBENZOIC ACID4-Carboxybenzaldehyde619-66-9Terephthalaldehydic acidBenzoic acid, 4-formyl-p-Formylbenzoic acidp-CarboxybenzaldehydeTerephthaldehydic acidpara-carboxybenzaldehydeDTXSID3027249p-benzoic acid aldehydeUES4QRK36E
Weitere Namen anzeigen
4-Formylbenzoic acid Vetec(TM) reagent grade, 97%4-FormyLCarboxybenzaldehydeNSC 15797AKOS BBS-00003246ForMylbenzoic aci
NSC-15797TEREPHTHALALDEHYDE ACIDCHEBI:191179RefChem:1113398210-607-4MFCD000069514-Formyl-benzoic acidHSDB 5719

Datenbank-Bezeichner

CAS
619-66-9
PubChem CID
12088
DTXSID
DTXSID3027249
ChEMBL
CHEMBL113897
ChEBI
CHEBI:191179
UNII
UES4QRK36E
EC Number
210-607-4
Nikkaji
J95.030K

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,8
Polarare Oberfläche (TPSA)
54,4 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
2
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SolubilitySLIGHTLY SOLUBLE IN HOT WATER; VERY SOLUBLE IN ALCOHOL; SOLUBLE IN ETHER AND IN CHOLROFORM
Boiling PointSUBLIMES BEFORE REACHING BOILING POINT
Melting Point256 °C
Vapor Pressure0.000375 [mmHg]
Physical DescriptionWhite powder; [MSDSonline]

Physikochemische Eigenschaften

Schmelzpunkt
247 °C · 247 °C(lit.)
Siedepunkt
231.65 °C · 231.65°C (rough estimate)
Dichte
1.2645 · 1.2645 (rough estimate)
Brechungsindex
1.45 · 1.4500 (estimate)
storage temp.
30 °C · Store below +30°C.
Löslichkeit
DMSO

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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 20-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18952

Benzoic acid, 4-formyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Toxikologische Informationen

Non-Human Toxicity Excerpts · 1 Eintrag

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.

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29183000
RTECS-Nr.
WZ0440000
risk_code
36/37/38-33
hazard_code
Xi

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 4-formyl-: ACTIVE
Anwendungen · 2 Einträge

Beschreibung4-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.

Verwenden4-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.

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