3-(2,3-Dimethoxyphenyl)propanoic acid

HCID 314929CAS 10538-48-4

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Grundinformationen

Standard-SMILES: COc1cccc(CCC(=O)O)c1OC
InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N
Summenformel: C11H14O4
Durchschnittliche Molmasse: 210,23 g/mol
Monoisotopische Masse: 210,08920892

Namen und Bezeichner

Bevorzugter Name: 3-(2,3-Dimethoxyphenyl)propanoic acid
IUPAC: 3-(2,3-dimethoxyphenyl)propanoic acid
Englischer Name: 3-(2,3-Dimethoxyphenyl)propanoic acid
Summenformel: C11H14O4
Molmasse: 210.23

Namen und Synonyme

3-(2,3-Dimethoxyphenyl)propanoic acidDTXSID70311019RefChem:489997DTXCID40262145691-930-110538-48-43-(2,3-Dimethoxyphenyl)propionic acidBenzenepropanoic acid, 2,3-dimethoxy-MFCD00029821Oprea1_274093MLS000058507HMS2389P13

Weitere Namen anzeigen

NSC 2357962,3-DIMETHOXYHYDROCINNAMIC ACID3-(2,3-dimethoxyphenyl)propanoate2,3-DiMethoxybenzenepropionic Acid2,3-DiMethoxybenzenepropanoic Acid2,3-DiMethoxy-β-phenylpropionic Acidβ-(2,3-DiMethoxyphenyl)propionic Acid

3-(2,3-Dimethoxyphenyl)propanoicacidAS-63161SMR000068030EN300-122452,3-Dimethoxy-benzenepropanoic acidBenzenepropanoic acid,2,3-dimethoxy-NSC2357963-(2,3-Dimethoxy-phenyl)-propionic acid

Datenbank-Bezeichner

CAS: 10538-48-4
PubChem CID: 314929
DTXSID: DTXSID70311019
ChEMBL: CHEMBL1589084
EC Number: 691-930-1
Nikkaji: J3.727.993E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 15
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 64 · 64-68 °C (lit.)
Siedepunkt: 160 °C · 160°C 1mm
Dichte: 4 g/cm3 · 4 g/cm3
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Ethyl Acetate
Aggregatzustand: Solid
pka: 4.73 · 4.73±0.10(Predicted)
Farbe: Off-White
InChI: 1S/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N
SMILES: COc1cccc(CCC(O)=O)c1OC
CAS Datenbank: 10538 · 10538-48-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.；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 CategoriesAcute Tox. 4 (20%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-(2,3-Dimethoxyphenyl)propionic acid is a phenylalkylcarboxylic acid used in the synthesis of the 5-HT2c receptor agonists as biologically active compounds.