2,4-Dimethoxybenzoesure

2,4-Dimethoxybenzoic acid

HCID 7052CAS 91-52-1

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)O)c(OC)c1
InChIKey: GPVDHNVGGIAOQT-UHFFFAOYSA-N
Summenformel: C9H10O4
Durchschnittliche Molmasse: 182,17 g/mol
Monoisotopische Masse: 182,0579088

Überblick

2,4-Dimethoxybenzoic acid has been reported in Aconitum kongboense and Salvia candidissima with data available.

Namen und Bezeichner

Bevorzugter Name: 2,4-Dimethoxybenzoic acid
IUPAC: 2,4-dimethoxybenzoic acid
Lokaler Name: 2,4-Dimethoxybenzoesure
Englischer Name: 2,4-Dimethoxybenzoic acid
Summenformel: C9H10O4
Molmasse: 182.17

Namen und Synonyme

2,4-DIMETHOXYBENZOIC ACID91-52-1Benzoic acid, 2,4-dimethoxy-5699CY3NQJNSC-6316DTXSID105902624-Dimethoxybenzoate2,4-dimethoxybenzoateRefChem:8248324-Dimethoxybenzoic acidDTXCID5048718202-074-1

Weitere Namen anzeigen

2,4-Dimethoxybenzoic4-DiMethoxybenzoic acid2,4-dimethoxy-benzoicaci2,4-DimethoxybeRARECHEM AL BO 0028DIMETHOXYBENZOIC-2,4 ACIDDIMETHOXYBENZOIC ACID,2,4-

GPVDHNVGGIAOQT-UHFFFAOYSA-NInChI=1/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,112.4-dimethoxybenzoic acidMFCD00002434NSC 63162,4 dimethoxybenzoic acid2, 4-dimethoxybenzoic acid2,4-di-methoxybenzoic acid

Datenbank-Bezeichner

CAS: 91-52-1
PubChem CID: 7052
DTXSID: DTXSID1059026
ChEMBL: CHEMBL463921
UNII: 5699CY3NQJ
EC Number: 202-074-1
Nikkaji: J181.464H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
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

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 107 · 107-109 °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
Aggregatzustand: Powder
pka: 4.36 · 4.36±0.10(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: slightly soluble
BRN: 2210860 · 2210860
InChI: 1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey: GPVDHNVGGIAOQT-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(OC)c1
LogP: 1.588 · 1.588 (est)
CAS Datenbank: 91 · 91-52-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzoic acid, 2,4-dimethoxy-(91-52-1)
EPA chemische Informationen: 2 · Benzoic acid, 2,4-dimethoxy- (91-52-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.8%): 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 InformationBenzoic acid, 2,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29189090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2,4-dimethoxy-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenYttrium and heavy lanthanide complexes is synthesised with 2, 4-dimethoxybenzoic acid and thermal and spectral features is studied. In the case of the electron-rich aromatic system 2,4-dimethoxybenzoic acid reduction of the intermediate HOBt ester is slow, and good.