Benzoic acid, 3-methoxy-4-methyl-, methyl ester

HCID 591123CAS 3556-83-0

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(C)c(OC)c1
InChIKey: LLEXCSBUSVRBCA-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 3-methoxy-4-methyl-, methyl ester
IUPAC: methyl 3-methoxy-4-methylbenzoate
Englischer Name: Methyl 3-methoxy-4-methylbenzoate
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

Benzoic acid, 3-methoxy-4-methyl-, methyl esterRefChem:565805Methyl 3-methoxy-4-methylbenzoate3556-83-03-Methoxy-4-methylbenzoic Acid Methyl EsterMFCD00082710methyl 3-methoxy-4-methyl-benzoateMethyl 3-Methoxy-p-toluate4-Methyl-m-anisic Acid Methyl Ester3-methoxy-4-methyl-benzoic acid methyl esterMethyl 4-Methyl-m-anisateSCHEMBL1757167

Weitere Namen anzeigen

Methyl3-Methoxy-4-methylbenzoate>3-METHOXY-P-TOLUIC ACID METHYL ESTERMethyl 3-methoxy-4-methylbenzoate, 98+%3-Methoxy-4-methylbenzoate methyl ester3-Methoxy-4-methyl-benzoesuremethylester

SCHEMBL3470121SCHEMBL31721306DTXSID30343639SBB0633493-Methoxy-p-toluic Acid Methyl EsterAKOS009039656methyl 4-methyl-3-(methyloxy)benzoateAB03124

Datenbank-Bezeichner

CAS: 3556-83-0
PubChem CID: 591123
DTXSID: DTXSID30343639
EC Number: 609-142-3
Nikkaji: J1.199.144K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Schmelzpunkt: 50 · 50-54 °C (lit.)
Siedepunkt: 119 · 119-120°C 1mm
Dichte: 1.075 · 1.075±0.06 g/cm3(Predicted)
Brechungsindex: 1.5295 · 1.5295
Flammpunkt: 230 °F · >230 °F
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 1948339 · 1948339
InChI: InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
InChIKey: LLEXCSBUSVRBCA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(OC)=C1
CAS Datenbank: 3556 · 3556-83-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

Sicherheitsdaten

wgk: 1
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenMethyl 3-Methoxy-4-methylbenzoate has been used as a reactant in the preparation of an antimalaria drug that consists of the 4-aminoquinoline pharmacophore of chloroquine with clotrimazole-based antimalarials.