4,6-Dimethoxysalicylaldehyd

4,6-Dimethoxysalicylaldehyde

HCID 69725CAS 708-76-9

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Grundinformationen

Standard-SMILES: COc1cc(O)c(C=O)c(OC)c1
InChIKey: FQRQWPNYJOFDLO-UHFFFAOYSA-N
Summenformel: C9H10O4
Durchschnittliche Molmasse: 182,17 g/mol
Monoisotopische Masse: 182,0579088

Namen und Bezeichner

Bevorzugter Name: 4,6-Dimethoxysalicylaldehyde
IUPAC: 2-hydroxy-4,6-dimethoxybenzaldehyde
Lokaler Name: 4,6-Dimethoxysalicylaldehyd
Englischer Name: 4,6-DIMETHOXYSALICYLALDEHYDE
Summenformel: C9H10O4
Molmasse: 182.17

Namen und Synonyme

4,6-Dimethoxysalicylaldehyde2-Hydroxy-4,6-dimethoxybenzaldehydeBenzaldehyde, 2-hydroxy-4,6-dimethoxy-4,6-Dimethoxy-2-hydroxybenzaldehydeEINECS 211-904-18AQ22EXM7G2-formyl-3,5-dimethoxyphenolDTXSID3022110SALICYLALDEHYDE, 4,6-DIMETHOXY-RefChem:96663DTXCID702110211-904-1

Weitere Namen anzeigen

EOS-61929LABOTEST-BB LT002332124,6-Dimethoxysalicylaldehyde>4,6-Dimethoxysalicylaldehyde,98%4,6-Dimethoxy-2-hydroxybenzaldehyde 98%

FQRQWPNYJOFDLO-UHFFFAOYSA-N708-76-92,4-Dimethoxy-6-hydroxybenzaldehydeMFCD000033282-hydroxy-4,6-bis(methyloxy)benzaldehydeUNII-8AQ22EXM7GSCHEMBL829755orb3023588

Datenbank-Bezeichner

CAS: 708-76-9
PubChem CID: 69725
DTXSID: DTXSID3022110
ChEMBL: CHEMBL3660367
UNII: 8AQ22EXM7G
EC Number: 211-904-1
Nikkaji: J193.077J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 171

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-70 °C (lit.)
Siedepunkt: 131 °C/0.05mmHg · 131°C/0.05mmHg(lit.)
Dichte: 1.2481 · 1.2481 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 7.42 · 7.42±0.15(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
BRN: 1241679 · 1241679
InChI: InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3
InChIKey: FQRQWPNYJOFDLO-UHFFFAOYSA-N
SMILES: C(=O)C1=C(OC)C=C(OC)C=C1O
CAS Datenbank: 708 · 708-76-9(CAS DataBase Reference)

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 9-23
wgk: 3
hs_code: 2912490090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful/Store Cold
safety_code: 26-36-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4,6-Dimethoxysalicylaldehyde was used in the preparation of a new class of efficient ketocoumarin triplet sensitizers. It was used as staring reagent in the total synthesis of (+/-)-linderol A, a hexahydrodibenzofuran.