3,4-Dihydroxy-5-methoxybenzaldehyd

3,4-Dihydroxy-5-methoxybenzaldehyde

HCID 77535

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Grundinformationen

CAS: 3934-87-0
Standard-SMILES: COc1cc(C=O)cc(O)c1O
InChIKey: RRKMWVISRMWBAL-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225873

Überblick

5-Hydroxyvanillin has been reported in Pluchea indica with data available.

Namen und Bezeichner

Bevorzugter Name: 3,4-Dihydroxy-5-methoxybenzaldehyde
IUPAC: 3,4-dihydroxy-5-methoxybenzaldehyde
Lokaler Name: 3,4-Dihydroxy-5-methoxybenzaldehyd
Englischer Name: 5-Hydroxyvanillin
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

3,4-Dihydroxy-5-methoxybenzaldehyde3934-87-05-HydroxyvanillinBenzaldehyde, 3,4-dihydroxy-5-methoxy-3-Methoxy-4,5-dihydroxybenzaldehydeEINECS 223-513-3NHS89FSM17NSC 16679BRN 19565464,5-dihydroxy-3-methoxybenzaldehydeNSC-16679UNII-NHS89FSM17

Weitere Namen anzeigen

3,4-dihydroxy-5-methoxy benzyaldehydeAKOS BBS-000070075-Hydroxyvanilline5-methoxy-protocatechualdehyd

DTXSID30192563RefChem:91138DTXCID701150544-08-00-02718 (Beilstein Handbook Reference)InChI=1/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1HRRKMWVISRMWBAL-UHFFFAOYSA-NProtocatechualdehyde, 5-methoxy-5-Methoxyprotocatechualdehyde

Datenbank-Bezeichner

CAS: 3934-87-0
PubChem CID: 77535
DTXSID: DTXSID30192563
ChEMBL: CHEMBL1982490
UNII: NHS89FSM17
EC Number: 223-513-3
Nikkaji: J30.764E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 131 · 131-134°C
Siedepunkt: 339.9 · 339.9±37.0 °C(Predicted)
Dichte: 1.378 · 1.378±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 7.63 · 7.63±0.23(Predicted)
Aggregatzustand: solid
Farbe: Light grey/ brown
Kosmetik-Inhaltsstoffe Funktionen: HAIR DYEING
InChI: InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3
InChIKey: RRKMWVISRMWBAL-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(OC)=C(O)C(O)=C1
LogP: 1.05 · 1.050 (est)
CAS Datenbank: 3934 · 3934-87-0(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,4-Dihydroxy-5-methoxybenzaldehyde(3934-87-0)

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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2912490090
RTECS-Nr.: CU5620000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3,4-Dihydroxy-5-methoxybenzaldehyde may be used for the preparation of 3,4-dihydroxy-6-methoxy-β-nitrostyrene and 5-hydroxyconiferyl alcohol.