(1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl ester

HCID 1393873CAS 114772-34-8

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1ccccc1-c1ccc(C)cc1
InChIKey: IHNIAWHITVGYJJ-UHFFFAOYSA-N
Summenformel: C15H14O2
Durchschnittliche Molmasse: 226,27 g/mol
Monoisotopische Masse: 226,09937969

Namen und Bezeichner

Bevorzugter Name: (1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl ester
IUPAC: methyl 2-(4-methylphenyl)benzoate
Englischer Name: 4′-Methylbiphenyl-2-carboxylic acid methyl ester
Summenformel: C15H14O2
Molmasse: 226.27

Namen und Synonyme

114772-34-8[1,1'-Biphenyl]-2-carboxylic acid, 4'-methyl-, methyl ester(1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl esterRefChem:391051601-324-04'-Methylbiphenyl-2-carboxylic acid methyl esterMethyl 4'-methyl-[1,1'-biphenyl]-2-carboxylateMethyl 2-(p-Tolyl)benzoateMethyl 4'-Methylbiphenyl-2-carboxylateMethyl 2-(4-Methylphenyl)benzoateTelmisartan Impurity 33MFCD03453661

Weitere Namen anzeigen

METHYL-4'AKOS BAR-1135-METHYL-1,1'METHYL-4'-METHYL-1RARECHEM AL BF 1359-BIPHENYL-2-CARBOXYLATEMethyl2-(p-Tolyl)benzoate>

SCHEMBL249DTXSID00362716methyl 4'-methyl[1,1'-biphenyl]-2-carboxylateCS-0196517Methyl4'-methyl-[1,1'-biphenyl]-2-carboxylatemethyl 4'-methyl-(1, 1'-biphenyl)-2-carboxylate4'-Methyl-[1,1'-biphenyl]-2-carboxylic Acid Methyl Ester; Methyl 2-(4-Methylphenyl)benzoate; Methyl 4-Methyl-2'-biphenylcarboxylate; Methyl 4'-Methylbiphenyl-2-carboxylate;2-(p-Tolyl)benzoic Acid Methyl Ester

Datenbank-Bezeichner

CAS: 114772-34-8
PubChem CID: 1393873
DTXSID: DTXSID00362716
UNII: 85Z4Y5ETJ9
EC Number: 601-324-0
Nikkaji: J1.006.196B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 254

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-61°C
Siedepunkt: 359.4 · 359.4±21.0 °C(Predicted)
Dichte: 1.083 · 1.083±0.06 g/cm3(Predicted)
Löslichkeit: soluble in Toluene
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
InChI: InChI=1S/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3
InChIKey: IHNIAWHITVGYJJ-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C)C=C2)=CC=CC=C1C(OC)=O
CAS Datenbank: 114772 · 114772-34-8(CAS DataBase Reference)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4′-Methylbiphenyl-2-carboxylic acid methyl ester is an important pharmaceutical intermediate compound used as an organic synthetic material in the preparation of temesartan. Timosartan is an angiotensin II receptor blocker (ARB) used to treat hypertension.

VerwendenMethyl 2-(p-Tolyl)benzoate is an intermediate in the synthesis of Telmisartan (T017000) analogs.