3,5-Dimethoxybenzaldehyd

3,5-Dimethoxybenzaldehyde

HCID 81747CAS 7311-34-4

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Grundinformationen

Standard-SMILES: COc1cc(C=O)cc(OC)c1
InChIKey: VFZRZRDOXPRTSC-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Überblick

3,5-Dimethoxybenzaldehyde is a dimethoxybenzene.

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethoxybenzaldehyde
IUPAC: 3,5-dimethoxybenzaldehyde
Lokaler Name: 3,5-Dimethoxybenzaldehyd
Englischer Name: 3,5-Dimethoxybenzaldehyde
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

3,5-Dimethoxybenzaldehyde7311-34-4Benzaldehyde, 3,5-dimethoxy-UNII-P82W3UJ5DTP82W3UJ5DTDTXSID50223388EINECS 230-772-6NSC 62667NSC-62667Benzaldehyde, 3,5-dimiethoxyRefChem:91565DTXCID50145879

Weitere Namen anzeigen

311-34-43,5-Dimetho3,5-DimethoxybenzaL3,5-Dimethoxybenzald3,5-Dimethoxybenzaldehye3,5-dimethoxybenzaldehdye3,5-DimethoxybenzeldehydePhloroglucinol Impurity 100

230-772-6InChI=1/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2HVFZRZRDOXPRTSC-UHFFFAOYSA-N3,5-dimethoxy-benzaldehydeMFCD000033663,5-dimethoxy benzaldehydeghl.PD_Mitscher_leg0.6943,5-Dimethoxybenzaldehyde, 98%

Datenbank-Bezeichner

CAS: 7311-34-4
PubChem CID: 81747
DTXSID: DTXSID50223388
ChEMBL: CHEMBL234037
ChEBI: CHEBI:173755
UNII: P82W3UJ5DT
EC Number: 230-772-6
Nikkaji: J148.005G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 135

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 45 · 45-48 °C (lit.)
Siedepunkt: 151 °C/16 · 151 °C/16 mmHg (lit.)
Dichte: 1.1708 · 1.1708 (rough estimate)
Brechungsindex: 1.526 · 1.5260 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly)
Aggregatzustand: Crystalline Solid
Farbe: White to beige
Wasserlöslichkeit: insoluble
BRN: 2042374 · 2042374
InChI: 1S/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2H3
InChIKey: VFZRZRDOXPRTSC-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cc(OC)cc(OC)c1
LogP: 1.53 · 1.530 (est)
CAS Datenbank: 7311 · 7311-34-4(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-dimethoxybenzaldehyde(7311-34-4)

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

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzaldehyde, 3,5-dimethoxy-

Benzaldehyde, 3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 9
wgk: 3
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Beschreibung3,5-Dimethoxybenzaldehyde is an important raw material for chemical production and can be used for the synthesis of other organic compounds such as 3,5-Dimethoxybenzonitrile, 3,5-Dimethoxybenzylamine and 3,5-Dihydroxybenzaldehyde.

Verwenden3,5-Dimethoxybenzaldehyde is used frequently as synthetic building block. 3,5-Dimethoxybenzaldehyde, is a benzaldehyde derivative, that can be used as a building block in the synthesis of more complex structures.