Grundinformationen
- CAS
10538-51-9- Standard-SMILES
COc1ccc(OC)c(/C=C/C(=O)O)c1- InChIKey
JPQWWJZORKTMIZ-ZZXKWVIFSA-N- Summenformel
- C11H12O4
- Durchschnittliche Molmasse
- 208,21 g/mol
- Monoisotopische Masse
- 208,07355886
Überblick
2,5-Dimethoxycinnamic acid is a hydroxycinnamic acid.
Namen und Bezeichner
- Bevorzugter Name
- 2',5'-Dimethoxycinnamic acid
- IUPAC
- (E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
- Lokaler Name
- 2',5'-Dimethoxycinnamsure
- Englischer Name
- 2,5-Dimethoxycinnamic acid
- Summenformel
- C11H12O4
- Molmasse
- 208.21
Namen und Synonyme
2',5'-Dimethoxycinnamic acidEINECS 234-114-9RefChem:439471234-114-92,5-Dimethoxycinnamic acid10538-51-93-(2,5-Dimethoxyphenyl)acrylic acid38489-74-6(E)-3-(2,5-Dimethoxyphenyl)acrylic acid(2E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid(E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid2,5-Dimethoxycinnamic acid, predominantly trans
Weitere Namen anzeigen
AKOS BBS-00007757TIMTEC-BB SBB000471RARECHEM BK HC T324OTAVA-BB BB01097707742,5-Dimethoxycynnamic acid2,5-DimethoxycinnamicAcid>2,5-DIMETHOXYCINNAMIC ACID 99%TRANS-2,5-DIMETHOXYCINNAMIC ACID
(2E)-3-(2,5-dimethoxyphenyl)acrylic acid161282-95-7MFCD000043782-Propenoic acid, 3-(2,5-dimethoxyphenyl)-, (2E)-3-(1,4-dimethoxybenzen-2-yl)prop-2E-enoic acidBRD-K27830747-001-01-0(2E)-3-(2,5-Dimethoxyphenyl)-2-propenoic acidAMY3766
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 55,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 237
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 · 147-150°C
- Siedepunkt
- 267.4 °C · 267.4°C (rough estimate)
- Dichte
- 1.0627 · 1.0627 (rough estimate)
- Brechungsindex
- 1.4389 · 1.4389 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 4.4 · 4.40±0.10(Predicted)
- Farbe
- Light orange to Yellow to Green
- InChI
- InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)
- InChIKey
- JPQWWJZORKTMIZ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C=CC1=CC(OC)=CC=C1OC
- CAS Datenbank
- 10538 · 10538-51-9(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 5 reports by companies from 2 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
- 26-37/39-37
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
Verwenden2,5-Dimethoxycinnamic acid can be used as a pharmaceutical intermediate, and can be used in the synthesis of vasodilators such as cinnepazide.
Darstellung
synthetischeSynthesis of 2,5-dimethoxycinnamic acid: 2,5-dimethoxybenzaldehyde, malonic acid and pyridine were added to 100ml three necks, piperidine was added at 90°C, refluxed for 2h, cooled to room temperature, and added 3mol/L hydrochloric acid, resulting in a large amount of white precipitate, suction filtration, the filter cake is washed with water, reconstituted with ethanol, after drying, 2,5-dimethoxycinnamic acid was obtained as pale yellow needle crystals.
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