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4-Hydroxybenzaldehyd
4-HYDROXYBENZALDEHYDE · PHB · P-HYDROXYBENZALDEHYDE · PARA HYDROXY BENZALDEHYDE · Benzaldehyde, 4-hydroxy- · FEMA 3984 · 4-Hydroxybenzaldehyde ,99% · p-Formylphenol
Identifikatoren & physikalische Daten
| CAS No. | 123-08-0 |
|---|---|
| Summenformel | C7H6O2 |
| Durchschnittliche Molmasse | 122,12 g/mol |
| Monoisotopische Masse | 122,03677943 g/mol |
| SMILES | O=Cc1ccc(O)cc1 |
| InChIKey | RGHHSNMVTDWUBI-UHFFFAOYSA-N |
| PubChem CID | 126 |
| ChEMBL | CHEMBL14193 |
| ChEBI | CHEBI:17597 |
| EC No. | 204-599-1 |
| DTXSID | DTXSID8059552 |
| Lokaler Name | 4-Hydroxybenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 93 |
| LogP (Verteilungskoeffizient) | 1.35 |
| LogS | -0.96 |
| Löslichkeit | 84508.45 mg/mL at 25 °Cslightly soluble in watersoluble in organic solventsfreely soluble (in ethanol)13.8g/l13 g/L (30 ºC) |
| Siedepunkt | 310310.00 to 311.00 °C. @ 760.00 mm Hg191°C 50mm |
| Schmelzpunkt | 117117 °C112-116 °C (lit.) |
| Physical Description | Dry PowderSolidSublimes at atmospheric pressure without decomposition[Merck Index] Light brown crystalline solid[Aldrich MSDS]Beige powdervanillic/nutty odour |
| Ionization Efficiency | Positive1.132.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Dissociation Constants | 7.61 (at 25 °C) |
| Kovats Retention Index | 131113171308131813241318.61320.8130213231313.52958 |
| Collision Cross Section | 122.34 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]118.2 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]121.6 Ų [M-H]- |
| Dichte | 1,129 g/cm3 |
| Dampfdruck | 0.004Pa at 25℃ |
| Brechungsindex | 1.5105 (estimate) |
| FEMA | 3984 | 4-HYDROXYBENZALDEHYDE |
| Flammpunkt | 174°C |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 7.61(at 25℃) |
| Farbe | light yellow to light brown |
| Geruch | at 100.00 %. sweet nutty almond balsam woody |
| Geruchsart | woody |
| Biologische Quelle | synthetic |
| Merck | 14,4811 |
| JECFA Number | 956 |
| BRN | 471352 |
| Henry-Konstante | 1.9×104 mol/(m3Pa) at 25℃, Parsons et al. (1971) |
| Stabilität | Hygroscopic |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCEPERFUMING |
| InChI | 1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H |
| InChIKey | RGHHSNMVTDWUBI-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(O)cc1 |
| LogP (Verteilungskoeffizient) | 1.3 at 23℃ |
| CAS Datenbank | 123-08-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 4-hydroxy-(123-08-0) |
| EPA chemische Informationen | p-Hydroxybenzaldehyde (123-08-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | Not ClassifiedReported as not meeting GHS hazard criteria by 1430 of 1647 companiesAggregated GHS information provided per 1647 reports by companies from 13 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1430 of 1647 reports by companies.There are 12 notifications provided by 217 of 1647 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzaldehyde, 4-hydroxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzaldehyde, 4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26915Status: Active Update: 13-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/187404-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Aldrich MSDS] |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29124900 |
| RTECS-Nr. | CU6475000 |
| R-Sätze (R) | 36/37/38-R36/37/38 |
| Toxizität | LD50 orally in Rabbit: 2250 mg/kg |
| Gefahrensymbole | Xi |
| hazard_note | Irritant/Air Sensitive |
| Sicherheitshinweise (S) | 26-36-24/25-37/39-S24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Dam. 1STOT SE 3 |
| Selbstentzündungstemperatur | 450 °C |
Anwendungen & Verwendung
Occurrence
It is found as a volatile in several food products, including cherries, grapes, papayas, tomatoes, cheese, beer, rum, brandy, wine, tea and peanuts. Occurs in the form of esters in several plants, notably in wintergreen leaves and the bark of sweet birch.
Verwenden
4-Hydroxybenzaldehyde maintains bactericidal activity when tested against certain bacteria strains. It also displays antioxidant potential when analyzed through assay. It is widely used starting material for polymers and pharmaceuticals.
Herstellung & Synthese
synthetische
p-Hydroxybenzaldehyde is prepared by heating sodium phenolate with carbon dioxide under pressure.