Methyl-3-methylsalicylat

Benzoic acid, 2-hydroxy-3-methyl-, methyl ester

HCID 31835CAS 23287-26-5

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(C)c1O
InChIKey: SUHLUMKZPUMAFP-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 2-hydroxy-3-methyl-, methyl ester
IUPAC: methyl 2-hydroxy-3-methylbenzoate
Lokaler Name: Methyl-3-methylsalicylat
Englischer Name: Methyl 2-hydroxy-3-methylbenzoate
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

Methyl 2-hydroxy-3-methylbenzoateMETHYL 3-METHYLSALICYLATEMethyl o-cresotinateBenzoic acid, 2-hydroxy-3-methyl-, methyl esterEINECS 245-557-26N2H1LOP9KNSC 165638BRN 2413202UNII-6N2H1LOP9KNSC-165638DTXSID10668694-10-00-00602 (Beilstein Handbook Reference)

Weitere Namen anzeigen

levegalptMethyl o-cresotateRARECHEM AL BF 0711TIMTEC-BB SBB007735Methyl-3-methylsalicylatMethyl3-MethylSalicyclate2,3-cresoticacid,methylestero-Cresotic acid, methyl ester

Methyl ester of 2-hydroxy-3-methylbenzoic acidMETHYL SALICYLATE IMPURITY I [EP IMPURITY]METHYL SALICYLATE IMPURITY I (EP IMPURITY)RefChem:118360DTXCID1036836245-557-2SUHLUMKZPUMAFP-UHFFFAOYSA-N23287-26-5

Datenbank-Bezeichner

CAS: 23287-26-5
PubChem CID: 31835
DTXSID: DTXSID1066869
ChEMBL: CHEMBL2260708
UNII: 6N2H1LOP9K
EC Number: 245-557-2
Nikkaji: J76.335G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 28 · 28-30°C
Siedepunkt: 234 · 234-236°C
Dichte: 1.1683 · 1.1683
Brechungsindex: 1.5354 · 1.5354 (estimate)
Flammpunkt: 234 · 234-236°C
storage temp.: Refrigerator, under inert atmosphere
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 10.1 · 10.10±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Light Brown to Brown
Wasserlöslichkeit: Soluble in ethanol, fixed Oils, Propylene Glycol. Insoluble in water.
CAS Datenbank: 23287 · 23287-26-5(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2-hydroxy-3-methyl-, methyl ester (23287-26-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methyl-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 38220090
risk_code: 36/37/38
safety_code: 26-36/37/39-37

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2-hydroxy-3-methyl-, methyl ester: INACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl 2-hydroxy-3-methylbenzoate, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an important organic intermediate. Some other applications include it is used to produce other chemicals. For example, it is used to produce 2-(2-Hydroxy-3-methyl-phenyl)-propan-2-ol. The reaction occurs with reagent Tetrahydrofuran.