3',4'-Dimethoxycinnamic acid

HCID 16848CAS 2316-26-9

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Grundinformationen

Standard-SMILES: COc1ccc(C=CC(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-UHFFFAOYSA-N
Summenformel: C11H12O4
Durchschnittliche Molmasse: 208,21 g/mol
Monoisotopische Masse: 208,07355886

Überblick

3-(3,4-dimethoxyphenyl)prop-2-enoic acid is a hydroxycinnamic acid.

Namen und Bezeichner

Bevorzugter Name: 3',4'-Dimethoxycinnamic acid
IUPAC: 3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Englischer Name: 3,4-Dimethoxycinnamic acid
Summenformel: C11H12O4
Molmasse: 208.21

Namen und Synonyme

2316-26-9RefChem:10653863',4'-Dimethoxycinnamic acid3-(3,4-dimethoxyphenyl)acrylic acid3-(3,4-dimethoxyphenyl)prop-2-enoic acidCaffeic acid dimethyl ether3-(3,4-dimethoxy-phenyl)-acrylic acidMethylferulic acid2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-3,4-Dimethoxy cinnamic acid3,4-Dimethoxycinnamic acid; 3,4-Dimethoxyphenyl-2-propenoic acid; (E/Z)-Caffeic acid dimethyl etherSpectrum_000356

Weitere Namen anzeigen

(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid3,4-DimethoxyDIMETHYLCAFFEIC ACID3-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACIDAURORA 2809AKOS BB/0042AKOS BBS-00000090TIMTEC-BB SBB005722

SpecPlus_000705Spectrum2_000412Spectrum3_000256Spectrum4_001551SCHEMBL81318KBioGR_002042KBioSS_000836DivK1c_006801

Datenbank-Bezeichner

CAS: 2316-26-9
PubChem CID: 16848
DTXSID: DTXSID10871869
ChEBI: CHEBI:193396
EC Number: 219-025-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 181 · 181-183 °C(lit.)
Siedepunkt: 267.4 °C · 267.4°C (rough estimate)
Dichte: 1.0627 · 1.0627 (rough estimate)
Brechungsindex: 1.4389 · 1.4389 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Solubility in hot methanol, very faint turbidity. Soluble in dichloromethane, chloroform.
Aggregatzustand: Powder
pka: 4.53 · 4.53±0.10(Predicted)
Farbe: Slightly yellow to light beige
BRN: 1533435 · 1533435
InChI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
SMILES: C(O)(=O)C=CC1=CC=C(OC)C(OC)=C1
LogP: 2.34 · 2.340
CAS Datenbank: 2316 · 2316-26-9(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,4-Dimethoxycinnamic acid(2316-26-9)

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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,4-Dimethoxycinnamic Acid is a Cinnamic Acid (C442030) derivative,used in the synthesis of amides and esters through coupling reactions involving carboxylic acids and amines and N-methylation of amides and O-methylation of carboxylic acids.