2,4,6-Trimethoxybenzaldehyd

2,4,6-Trimethoxybenzaldehyde

HCID 70019CAS 830-79-5

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Grundinformationen

Standard-SMILES: COc1cc(OC)c(C=O)c(OC)c1
InChIKey: CRBZVDLXAIFERF-UHFFFAOYSA-N
Summenformel: C10H12O4
Durchschnittliche Molmasse: 196,2 g/mol
Monoisotopische Masse: 196,07355886

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Trimethoxybenzaldehyde
IUPAC: 2,4,6-trimethoxybenzaldehyde
Lokaler Name: 2,4,6-Trimethoxybenzaldehyd
Englischer Name: 2,4,6-Trimethoxybenzaldehyde
Summenformel: C10H12O4
Molmasse: 196.2

Namen und Synonyme

2,4,6-TrimethoxybenzaldehydeBenzaldehyde, 2,4,6-trimethoxy-DTXSID70232119JD365X6J84CRBZVDLXAIFERF-UHFFFAOYSA-RefChem:82133DTXCID20154610212-598-24-08-00-02717 (Beilstein Handbook Reference)CRBZVDLXAIFERF-UHFFFAOYSA-NInChI=1/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3830-79-5

Weitere Namen anzeigen

AKOS BBS-00003255TIMTEC-BB SBB0003512,4,6-TrimethoxybenzaLTrimetazidine Impurity 112,4,6-Methoxybenzaldehyde2,4,6-Trimethoxybenzaldehyde98%2,4,6-Trimethoxybenzaldehyde 98%1-Formyl-2,4,6-trimethoxybenzene

MFCD00003313BCP335902,4,6-Trimethoxybenzaldehyde, 98%BBL027431ZB1376AC-12837SY015346A840500

Datenbank-Bezeichner

CAS: 830-79-5
PubChem CID: 70019
DTXSID: DTXSID70232119
ChEMBL: CHEMBL2234486
UNII: JD365X6J84
EC Number: 212-598-2
Nikkaji: J109K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 44,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-120 °C (lit.)
Siedepunkt: 293.08 °C · 293.08°C (rough estimate)
Dichte: 1.2166 · 1.2166 (rough estimate)
Brechungsindex: 1.555 · 1.5550 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
Farbe: Beige
Wasserlöslichkeit: Insoluble in water.
BRN: 1956051 · 1956051
InChI: InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3
InChIKey: CRBZVDLXAIFERF-UHFFFAOYSA-N
SMILES: C(=O)C1=C(OC)C=C(OC)C=C1OC
CAS Datenbank: 830 · 830-79-5(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,4,6-Trimethoxybenzaldehyde(830-79-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (83.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29124990
RTECS-Nr.: CU8460200
risk_code: 36/37/38-34
hazard_code: C
safety_code: 22-24/25-45-36/37/39-27-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,4,6-Trimethoxybenzaldehyde was used in the preparation and characterization of three RNA-specific fluorescent probes and their use in live cell imaging. It was used as starting reagent for the regioselective synthesis of new (+/-)-8-alkyl-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrocoumarins.