Methyl 5-formyl-2-methoxybenzoate

HCID 10856352CAS 78515-16-9

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(C=O)ccc1OC
InChIKey: CNRMXICSYWVJRD-UHFFFAOYSA-N
Summenformel: C10H10O4
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,0579088

Namen und Bezeichner

Bevorzugter Name: Methyl 5-formyl-2-methoxybenzoate
IUPAC: methyl 5-formyl-2-methoxybenzoate
Englischer Name: Methyl 5-formyl-2-methoxybenzoate
Summenformel: C10H10O4
Molmasse: 194.18

Namen und Synonyme

METHYL 5-FORMYL-2-METHOXYBENZOATE78515-16-9DTXSID60446041RefChem:356086DTXCID30396862810-013-0Methyl5-formyl-2-methoxybenzoateMFCD10565654SCHEMBL1505421CS-M31144-methoxy-3-methoxycarbonylbenzaldehydeAC-22887

Weitere Namen anzeigen

EOS-61914Methoxy esterEluxadoline int4Eluxadoline Intermediate 35-formyl-2-methoxybenzamide5-Formyl-2-methoxybenzoic Acid Methyl Ester5-Formyl-2-methoxyl-benzoic acid methyl esterEluxadoline: Methyl 5-formyl-2-methoxybenzoate

DS-17501M3327EN300-248462Z1198274857Benzoic acid, 5-formyl-2-methoxy-, methyl esterAMY40860BCP17120FT-0690135

Datenbank-Bezeichner

CAS: 78515-16-9
PubChem CID: 10856352
DTXSID: DTXSID60446041
EC Number: 810-013-0
Nikkaji: J1.802.431D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 214

Physikochemische Eigenschaften

Schmelzpunkt: 86 · 86-87 °C
Siedepunkt: 163 · 163-165 °C(Press: 1 Torr)
Dichte: 1.191 · 1.191±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C10H10O4/c1-13-9-4-3-7(6-11)5-8(9)10(12)14-2/h3-6H,1-2H3
InChIKey: CNRMXICSYWVJRD-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(C=O)=CC=C1OC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

hs_code: 2918999090

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 5-Formyl-2-methoxybenzoate is an intermediate used to synthesize peroxisome proliferator-activated receptor (PPAR) activators. It is also used to prepare 1,4-bis(3-hydroxycarbonyl-4-hydroxyl)styrylbenzene derivatives as PTP1B inhibitors.