Basic information
- CAS
114772-34-8- Standard SMILES
COC(=O)c1ccccc1-c1ccc(C)cc1- InChIKey
IHNIAWHITVGYJJ-UHFFFAOYSA-N- Molecular formula
- C15H14O2
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.09937969
Names & identifiers
- Preferred name
- (1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl ester
- IUPAC
- methyl 2-(4-methylphenyl)benzoate
- English name
- 4′-Methylbiphenyl-2-carboxylic acid methyl ester
- Molecular formula
- C15H14O2
- Molecular weight
- 226.27
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 60 · 60-61°C
- Boiling point
- 359.4 · 359.4±21.0 °C(Predicted)
- Density
- 1.083 · 1.083±0.06 g/cm3(Predicted)
- solubility
- soluble in Toluene
- form
- powder to crystal
- color
- 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 DataBase Reference
- 114772 · 114772-34-8(CAS DataBase Reference)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Description4′-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.
UsesMethyl 2-(p-Tolyl)benzoate is an intermediate in the synthesis of Telmisartan (T017000) analogs.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
52 records
Compound notes
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