2,3,4-Trimethoxybenzoesure

2,3,4-Trimethoxybenzoic acid

HCID 11308CAS 573-11-5

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)O)c(OC)c1OC
InChIKey: HZNQSWJZTWOTKM-UHFFFAOYSA-N
Summenformel: C10H12O5
Durchschnittliche Molmasse: 212,2 g/mol
Monoisotopische Masse: 212,06847348

Namen und Bezeichner

Bevorzugter Name: 2,3,4-Trimethoxybenzoic acid
IUPAC: 2,3,4-trimethoxybenzoic acid
Lokaler Name: 2,3,4-Trimethoxybenzoesure
Englischer Name: 2,3,4-Trimethoxybenzoic acid
Summenformel: C10H12O5
Molmasse: 212.2

Namen und Synonyme

2,3,4-TRIMETHOXYBENZOIC ACID573-11-5EINECS 209-350-0DTXSID00205912RefChem:441739DTXCID30128403209-350-0MFCD00002433Benzoic acid, 2,3,4-trimethoxy-Benzoic acid, trimethoxy-trimethoxybenzoic acidTrimetazidine Impurity 19

Weitere Namen anzeigen

AKOS 214-77RARECHEM AL BO 0027LABOTEST-BB LT004549152,3,4-TrimethoxybenzoicTrimetazidine Impurity L2,3,4-trimethoxybenzoateTrimetazidine Impurity 4

AP-065/41884107CK21632,3,4-Trimethoxybenzoic acid, >=98%AC-11256SY020854F2191-00772,3,4-Trimethoxy-benzoic acid50855-25-9

Datenbank-Bezeichner

CAS: 573-11-5
PubChem CID: 11308
DTXSID: DTXSID00205912
UNII: 9P6EKL32RJ
EC Number: 209-350-0
Nikkaji: J1.623C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 65 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 218

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1627

Physikochemische Eigenschaften

Schmelzpunkt: 99 · 99-102 °C (lit.)
Siedepunkt: 312.03 °C · 312.03°C (rough estimate)
Dichte: 1.3006 · 1.3006 (rough estimate)
Brechungsindex: 1.514 · 1.5140 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 4.24 · 4.24±0.10(Predicted)
Farbe: White to off-white
BRN: 2696073 · 2696073
InChI: 1S/C10H12O5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKey: HZNQSWJZTWOTKM-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(OC)c1OC
CAS Datenbank: 573 · 573-11-5(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,3,4-Trimethoxybenzoic acid(573-11-5)

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 2 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. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2,3,4-Trimethoxybenzoic acid was used in the synthesis of tropoloisoquinoline alkaloid pareitropone. It was also used in the synthesis of isomeric tris(pyrogallol) derivatives and naphthoic acid.