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Cas Database |
| Name |
Methyl 4'-methylbiphenyl-2-carboxylate |
EINECS | N/A |
| CAS No. | 114772-34-8 | Density | 1.083 g/cm3 |
| PSA | 26.30000 | LogP | 3.44860 |
| Solubility | N/A | Melting Point |
60-61 °C |
| Formula | C15H14O2 | Boiling Point | 359.4 °C at 760 mmHg |
| Molecular Weight | 226.275 | Flash Point | 164.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Methyl2-(4-methylphenyl)benzoate;Methyl 2-(p-tolyl)benzoate;Methyl4-methyl-2'-biphenylcarboxylate;Methyl 4'-methylbiphenyl-2-carboxylate; |
Article Data | 60 |
Methyl 4'-methylbiphenyl-2-carboxylate Synthetic route
| Conditions | Yield |
|---|---|
| With dmap; dicyclohexyl-carbodiimide at 25℃; for 3h; Temperature; Large scale; | 98.05% |
| With sulfuric acid for 5h; Reflux; | 94% |
| With acetyl chloride 1.) 0 deg C, 0.25 h, 2.) reflux, 4 h; Yield given. Multistep reaction; | |
| With sulfuric acid for 5h; Time; Reflux; | 13.9 g |
- 610-94-6
2-bromobenzoic acid methyl ester
- 5720-05-8
4-methylphenylboronic acid
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
| Conditions | Yield |
|---|---|
| With tetra-butylammonium acetate; Pd EnCat-30TM In ethanol at 120℃; for 0.166667h; Suzuki cross-coupling; microwave irradiation; | 98% |
| With potassium fluoride; palladium diacetate In toluene at 80℃; for 1h; Suzuki-Miyaura coupling; | 93% |
| With sodium carbonate; [(PPh3)2Pd(N-succ)2] In tetrahydrofuran; water at 60℃; for 10h; Suzuki cross-coupling reaction; | 62% |
- 7148-03-0
o-tolylbenzoic acid
- 18107-18-1
diazomethyl-trimethyl-silane
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
| Conditions | Yield |
|---|---|
| In methanol for 4h; | 97% |
| In methanol; hexane at 20℃; for 4h; | 97% |
| With methanol In hexane; benzene Methylation; | |
| In methanol; hexane; benzene |
| Conditions | Yield |
|---|---|
| Stage #1: o-tolylbenzoic acid With potassium carbonate In acetone for 0.25h; Stage #2: methyl iodide In acetone for 24h; Reflux; | 96% |
- 610-96-8
methyl chlorobenzoate
- 380481-66-3
5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
| Conditions | Yield |
|---|---|
| With potassium phosphate tribasic hydrate; NiIICl(1-naphthyl)(tricyclohexylphosphine)2; tricyclohexylphosphine In tetrahydrofuran at 23℃; for 4h; Suzuki-Miyaura Coupling; Inert atmosphere; Glovebox; Sealed tube; | 94% |
- 610-97-9
o-iodo-methyl-benzoic acid
- 18412-57-2
p-tolyltriethoxysilane
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
| Conditions | Yield |
|---|---|
| With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); tetrabutyl ammonium fluoride In tetrahydrofuran; water at 80℃; for 40h; Hiyama Coupling; | 88% |
- 610-97-9
o-iodo-methyl-benzoic acid
- 31614-66-1
tributyl(p-tolyl)stannane
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; lithium chloride In N,N-dimethyl-formamide Inert atmosphere; | 86% |
- 394-35-4
methyl 2-fluorobenzoate
- 90252-89-4
p-tolylzinc(II) chloride
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: methyl 2-fluorobenzoate; p-tolylzinc(II) chloride With bis(tricyclohexylphosphine)nickel(II) dichloride In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 25 - 100℃; for 10h; Schlenk technique; Inert atmosphere; Stage #2: p-tolylzinc(II) chloride In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 100℃; for 10h; Inert atmosphere; Schlenk technique; | 86% |
- 610-96-8
methyl chlorobenzoate
- 5720-05-8
4-methylphenylboronic acid
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
| Conditions | Yield |
|---|---|
| With potassium fluoride; palladium diacetate In toluene at 80℃; for 2h; Suzuki-Miyaura coupling; | 85% |
| With potassium phosphate; triphenylphosphine; bis(triphenylphosphine)nickel(II) chloride In toluene at 100℃; for 2h; Substitution; | 83% |
- 95667-98-4
methyl 2-((methylsulfonyl)oxy)benzoate
- 126403-71-2
p-tolylzinc bromide
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
| Conditions | Yield |
|---|---|
| With hydrogenchloride; n-butyllithium; triphenylphosphine; lithium chloride; nickel dichloride In tetrahydrofuran; water | 82% |
| With hydrogenchloride; n-butyllithium; triphenylphosphine; lithium chloride; nickel dichloride In tetrahydrofuran; water | 82% |
Methyl 4'-methylbiphenyl-2-carboxylate Specification
The 4'-Methylbiphenyl-2-carboxylic acid methyl ester, with the CAS registry number 114772-34-8, has the systematic name of methyl 4'-methylbiphenyl-2-carboxylate. It belongs to the following product categories: Aromatic Esters; Intermediatesof; Biphenyl & Diphenyl ether; Organic acids. And the molecular formula of this chemical is C15H14O2. What's more, it is usually used as dye and medicine intermediate.
The physical properties of 4'-Methylbiphenyl-2-carboxylic acid methyl ester are as followings: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.86; (4)ACD/LogD (pH 7.4): 3.86; (5)ACD/BCF (pH 5.5): 508.4; (6)ACD/BCF (pH 7.4): 508.4; (7)ACD/KOC (pH 5.5): 3010.95; (8)ACD/KOC (pH 7.4): 3010.95; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 67.44 cm3; (15)Molar Volume: 208.8 cm3; (16)Polarizability: 26.73×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.083 g/cm3; (19)Flash Point: 164.3 °C; (20)Enthalpy of Vaporization: 60.5 kJ/mol; (21)Boiling Point: 359.4 °C at 760 mmHg; (22)Vapour Pressure: 2.39E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c2ccccc2c1ccc(cc1)C
(2)InChI: InChI=1/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3
(3)InChIKey: IHNIAWHITVGYJJ-UHFFFAOYAO
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