Grundinformationen
- Standard-SMILES
O=Cc1cc(O)ccc1O- InChIKey
CLFRCXCBWIQVRN-UHFFFAOYSA-N- Summenformel
- C7H6O3
- Durchschnittliche Molmasse
- 138,12 g/mol
- Monoisotopische Masse
- 138,03169405
Überblick
2,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite, a Penicillium metabolite and a human metabolite.
Namen und Bezeichner
- Bevorzugter Name
- 2,5-Dihydroxybenzaldehyde
- IUPAC
- 2,5-dihydroxybenzaldehyde
- Lokaler Name
- 2,5-Dihydroxybenzaldehyd
- Englischer Name
- 2,5-Dihydroxybenzaldehyde
- Summenformel
- C7H6O3
- Molmasse
- 138.12
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1194-98-5- PubChem CID
- 70949
- DTXSID
DTXSID1061601- ChEMBL
CHEMBL243186- ChEBI
CHEBI:28508- UNII
- 0Q83HDS90W
- EC Number
- 214-789-6
- Nikkaji
- J7.451I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 124
Experimentelle und physikochemische Eigenschaften
LogP
0.54
0.54
Physikochemische Eigenschaften
- Schmelzpunkt
- 97 · 97-99 °C (lit.)
- Siedepunkt
- 213.5 °C · 213.5°C (rough estimate)
- Dichte
- 1.2667 · 1.2667 (rough estimate)
- Brechungsindex
- 1.4797 · 1.4797 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 13.8 g/l · 13.8g/l soluble
- pka
- 8.89 · 8.89±0.18(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- Yellow to khaki-green
- Wasserlöslichkeit
- soluble
- BRN
- 1363961 · 1363961
- InChI
- 1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
- InChIKey
- CLFRCXCBWIQVRN-UHFFFAOYSA-N
- SMILES
- Oc1ccc(O)c(C=O)c1
- LogP
- 0.54 · 0.540
- CAS Datenbank
- 1194 · 1194-98-5(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2,5-Dihydroxybenzaldehyde(1194-98-5)
- EPA chemische Informationen
- 2 · Benzaldehyde, 2,5-dihydroxy- (1194-98-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29124990
- risk_code
- 36/37/38-43
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-37/39-26,37/39-36
- Speicherklasse
- 13 - Non Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden2,5-Dihydroxybenzaldehyde (cas# 1194-98-5) is a compound useful in organic synthesis.
Darstellung
synthetischeAdd 80 mmol of dry paraformaldehyde to a mixture of 12 mmol of the phenol derivative and 2.5 mmol of MgO nanocrystalline (0.1 g). Expose the resulting mixture under microwave irradiation with a power of 650 W. Monitor the progress of the reaction by thin layer chromatography (TLC) developed by n-hexane : ethyl acetate (8 : 2). Add 100 mL of sulfuric acid (15% w/w) to the reaction mixture and heated at 50 °C for 15 min. Cool the reaction mixture to room temperature. Extract the product by dichloromethane (2 x 50 mL). Dry the organic layer over anhydrous magnesium sulphate. Evaporate the solution resulting from filtration to obtain the crude product. Purify the other product by column chromatography using n-hexane : ethyl acetate (95 : 5 to 70 : 30).
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: 2,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.
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