2',3'-Dimethoxycinnamic acid

HCID 735842CAS 7345-82-6

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Grundinformationen

Standard-SMILES: COc1cccc(/C=C/C(=O)O)c1OC
InChIKey: QAXPUWGAGVERSJ-VOTSOKGWSA-N
Summenformel: C11H12O4
Durchschnittliche Molmasse: 208,21 g/mol
Monoisotopische Masse: 208,07355886

Namen und Bezeichner

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

Namen und Synonyme

trans-2,3-Dimethoxycinnamic acid2',3'-Dimethoxycinnamic acidEINECS 231-249-5NSC 235795NSC 403612RefChem:439377231-249-5679-802-37345-82-67461-60-12,3-Dimethoxycinnamic acid(E)-3-(2,3-Dimethoxyphenyl)acrylic acid

Weitere Namen anzeigen

RARECHEM BK HC T254LABOTEST-BB LT00452956DIMETHOXYCINNAMIC-2,3 ACIDrans-2,3-Dimethoxycinnamicaci(E)-2,3-DIMETHOXYCINNAMIC ACIDtrans-2,3-DimethoxycinnamicAcid>3-(2,3-DIMETHOXYPHENYL)ACRYLIC ACIDtrans2,3-dimethoxycinnamic acid-97%

(E)-3-(2,3-dimethoxyphenyl)prop-2-enoic acid3-(2,3-dimethoxyphenyl)acrylic acid(2E)-3-(2,3-dimethoxyphenyl)prop-2-enoic acidMFCD00004376(2E)-3-(2,3-dimethoxyphenyl)acrylic acid2-Propenoic acid, 3-(2,3-dimethoxyphenyl)-3-(2,3-dimethoxyphenyl)-2-propenoic acid(E)-3-(2,3-dimethoxy-phenyl)-acrylic acid

Datenbank-Bezeichner

CAS: 7345-82-6、7461-60-1
PubChem CID: 735842
DTXSID: DTXSID10994204
EC Number: 231-249-5、679-802-3
Nikkaji: J278.864K、J505.005G

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

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1818.8

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-184 °C(lit.)
Siedepunkt: 351.6 · 351.6±27.0 °C(Predicted)
Dichte: 1.203 · 1.203±0.06 g/cm3(Predicted)
pka: 4.4 · 4.40±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 2695122 · 2695122
CAS Datenbank: 7345 · 7345-82-6(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Propenoic acid, 3-(2,3-dimethoxyphenyl)-, (e)-(7345-82-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 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 Categories · 2 Einträge

Acute Tox. 4 (100%)；Skin Sens. 1 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2918.99.4700

Chemie und Industrie

Anwendungen

Verwenden2,3-Dimethoxycinnamic acid is used in the synthesis of (2E,2E,2E)-N,N,N-(nitrilotri-2,1-ethanediyl)tris[3-(2,3-dimethoxyphenyl)-2-propenamide].