2,3-Dimethoxybenzoesure

2,3-Dimethoxybenzoic acid

HCID 15204CAS 1521-38-6

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Grundinformationen

Standard-SMILES: COc1cccc(C(=O)O)c1OC
InChIKey: FODBVCSYJKNBLO-UHFFFAOYSA-N
Summenformel: C9H10O4
Durchschnittliche Molmasse: 182,17 g/mol
Monoisotopische Masse: 182,0579088

Namen und Bezeichner

Bevorzugter Name: 2,3-Dimethoxybenzoic acid
IUPAC: 2,3-dimethoxybenzoic acid
Lokaler Name: 2,3-Dimethoxybenzoesure
Englischer Name: 2,3-Dimethoxybenzoic acid
Summenformel: C9H10O4
Molmasse: 182.17

Namen und Synonyme

2,3-DIMETHOXYBENZOIC ACID1521-38-6o-Veratric acidBenzoic acid, 2,3-dimethoxy-EINECS 216-188-4CQT4BG868CNSC 406133BRN 2210858AI3-01432NSC-406133DTXSID201649564-10-00-01415 (Beilstein Handbook Reference)

Weitere Namen anzeigen

AKOS 233-292-VERATRIC ACIDRARECHEM AL BO 00262,3-Dimethoxybenzoic3-DiMethoxybenzoic acid2,3-dimethoxy-benzoicaciDIMETHOXYBENZOIC ACID,2,3-

o-Veratric acid (6CI,7CI,8CI)RefChem:81801DTXCID5087447FODBVCSYJKNBLO-UHFFFAOYSA-NInChI=1/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11MFCD000024322,3-dimethoxy-benzoic acidSCHEMBL152563

Datenbank-Bezeichner

CAS: 1521-38-6
PubChem CID: 15204
DTXSID: DTXSID20164956
ChEMBL: CHEMBL450128
UNII: CQT4BG868C
EC Number: 216-188-4
Nikkaji: J148.046D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 180

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

LogP1.94

Physikochemische Eigenschaften

Schmelzpunkt: 120 · 120-122 °C (lit.)
Siedepunkt: 275.56 °C · 275.56°C (rough estimate)
Dichte: 1.2481 · 1.2481 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 5.31 g/l · 5.310g/l slightly soluble
Aggregatzustand: Fine Crystalline Powder
pka: 3.97 · 3.97±0.10(Predicted)
Farbe: Light beige
Wasserlöslichkeit: slightly soluble
BRN: 2210858 · 2210858
InChI: InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey: FODBVCSYJKNBLO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(OC)=C1OC
LogP: 0.907 · 0.907 (est)
CAS Datenbank: 1521 · 1521-38-6(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,3-Dimethoxybenzoic acid(1521-38-6)

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 46 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: Benzoic acid, 2,3-dimethoxy-

Benzoic acid, 2,3-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29189090
RTECS-Nr.: DG8598700
risk_code: 36/37/38
Toxizität: mouse,LD50,intraperitoneal,> 800mg/kg (800mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 196, Pg. 478, 1976.
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,3-Dimethoxybenzoic acid is widely used as an intermediate in organic synthesis, its methoxy-substituted aromatic ring enables selective functionalization, making it useful in the preparation of more complex aromatic and heterocyclic derivatives. In addition, it is applied in material science research for the development of functionalized polymers and organic electronic materials, where its structural and electronic properties can influence conductivity, stability, and overall material performance.