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Cas Database |
| Name |
tert-Butyl 4'-(bromomethyl)biphenyl-2-carboxylate |
EINECS | 1312995-182-4 |
| CAS No. | 114772-40-6 | Density | 1.278 g/cm3 |
| PSA | 26.30000 | LogP | 5.20380 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C18H19BrO2 | Boiling Point | 436.992 °C at 760 mmHg |
| Molecular Weight | 347.252 | Flash Point | 218.085 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 22-24-37-61 | Risk Codes | 43-53 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,1-Dimethylethyl4'-(bromomethyl)biphenyl-2-carboxylate;2-(4-Bromomethylphenyl)benzoic acidtert-butyl ester;2'-(tert-Butoxylcarbonyl)biphenyl-4-ylmethyl bromide;4-(Bromomethyl)-2'-(tert-butoxycarbonyl)biphenyl;4'-(Bromomethyl)-2-(tert-butoxycarbonyl)biphenyl;4'-(Bromomethyl)[1,1'-biphenyl]-2-carboxylic acid 1,1-dimethylethyl ester;4'-(Bromomethyl)biphenyl-2-carboxylic acid tert-butyl ester;4'-Bromomethyl[1,1'-biphenyl]-2-carboxylic acid tert-butyl ester;4'-Bromomethylbiphenyl-2-carboxylic Acid tert-Butyl Ester;tert-Butyl2-(4-bromomethylphenyl)benzoate;tert-Butyl 4-(bromomethyl)biphenyl-2'-carboxylate;tert-Butyl 4-bromomethylbiphenyl-2-carboxylate; |
Article Data | 28 |
tert-Butyl 4'-(bromomethyl)biphenyl-2-carboxylate Synthetic route
- 114772-36-0
tert-butyl 4'-methyl-2-biphenylcarboxylate
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With azobisisobutyronitrile; sodium acetate In acetic acid methyl ester; water; isopropyl alcohol; acetone | 85% |
| With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 4.5h; Heating; | 82% |
| With N-Bromosuccinimide; azobisisobutyronitrile; sodium acetate In acetic acid methyl ester; water; isopropyl alcohol | 80% |
- 50-00-0
formaldehyd
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Stage #1: biphenyl-2-carboxylic acid tert-butyl ester; formaldehyd With zinc dibromide In dichloromethane at 30 - 35℃; for 0.333333h; Stage #2: With phosphorus pentabromide In tetrachloromethane; dichloromethane | 81.9% |
- 55666-42-7
tert-butyl 2-bromobenzoate
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 95 percent / tetrakis(triphenylphosphine)palladium, 2M aq. sodium carbonate / toluene; ethanol / 4 h / Heating 2: 82 percent / NBS, AIBN / CCl4 / 4.5 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: potassium carbonate / tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 0.67 h / 100 °C / Sealed vial 2: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 2 h / 100 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium carbonate / isopropyl alcohol / 0.5 h / Inert atmosphere 1.2: 40 h / 90 °C / Inert atmosphere 2.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 0.75 h / 100 °C / Sealed tube 2: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 2 h / 100 °C View Scheme |
- 5720-05-8
4-methylphenylboronic acid
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 95 percent / tetrakis(triphenylphosphine)palladium, 2M aq. sodium carbonate / toluene; ethanol / 4 h / Heating 2: 82 percent / NBS, AIBN / CCl4 / 4.5 h / Heating View Scheme |
- 88-65-3
2-bromobenzoic-acid
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 1.) N,N'-carbonyldiimidazole, 2.) DBU / 1.) DMF, 40 deg C, 1 h, 2.) DMF, a) 40 deg C, 24 h, b) 50 deg C, 16 h 2: 95 percent / tetrakis(triphenylphosphine)palladium, 2M aq. sodium carbonate / toluene; ethanol / 4 h / Heating 3: 82 percent / NBS, AIBN / CCl4 / 4.5 h / Heating View Scheme |
- 7148-03-0
o-tolylbenzoic acid
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 94 percent / sulfuric acid / diethyl ether / 25 °C 2: NBS, AIBN / CCl4 / Heating View Scheme | |
| Multi-step reaction with 3 steps 1: oxalyl chloride / CH2Cl2 / 3 h / 25 °C 2: tetrahydrofuran / 1 h / 25 °C 3: N-bromosuccinimide, dibenzoyl peroxide / CCl4 / 3 h / Heating View Scheme | |
| Multi-step reaction with 3 steps 1: thionyl chloride / 5.5 h / 20 °C / Inert atmosphere 2: tetrahydrofuran / 1.5 h / 0 °C / Inert atmosphere 3: N-Bromosuccinimide; dibenzoyl peroxide / benzene / 6 h / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 2 steps 1.1: oxalyl dichloride / dichloromethane / 3 h / 0 - 20 °C 1.2: 1 h / 10 - 20 °C 2.1: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / 8 h / Reflux View Scheme |
- 114772-34-8
methyl 4'-methylbiphenyl-2-carboxylate
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 99 percent / NaOH / H2O; methanol / Heating 2: 94 percent / sulfuric acid / diethyl ether / 25 °C 3: NBS, AIBN / CCl4 / Heating View Scheme |
- 57598-33-1
2-(2-methoxyphenyl)-4,4-dimethyl-2-oxazoline
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: tetrahydrofuran / 2 h / 20 °C 2: 88 percent / 4.5 N aq. HCl / 12 h / Heating 3: oxalyl chloride / CH2Cl2 / 3 h / 25 °C 4: tetrahydrofuran / 1 h / 25 °C 5: N-bromosuccinimide, dibenzoyl peroxide / CCl4 / 3 h / Heating View Scheme |
- 114772-35-9
4'-methylbiphenyl-2-carboxylic acid chloride
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: tetrahydrofuran / 1 h / 25 °C 2: N-bromosuccinimide, dibenzoyl peroxide / CCl4 / 3 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: tetrahydrofuran / 1.5 h / 0 °C / Inert atmosphere 2: N-Bromosuccinimide; dibenzoyl peroxide / benzene / 6 h / Inert atmosphere; Reflux View Scheme |
- 74201-13-1
N-(2-hydroxy-1,1-dimethyl)-2-methoxybenzamide
- 114772-40-6
4'-bromomethyl-biphenyl-2-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: thionyl chloride / 1 h / 25 °C 2: tetrahydrofuran / 2 h / 20 °C 3: 88 percent / 4.5 N aq. HCl / 12 h / Heating 4: oxalyl chloride / CH2Cl2 / 3 h / 25 °C 5: tetrahydrofuran / 1 h / 25 °C 6: N-bromosuccinimide, dibenzoyl peroxide / CCl4 / 3 h / Heating View Scheme |
tert-Butyl 4'-(bromomethyl)biphenyl-2-carboxylate Specification
The 4-Bromomethyl biphenyl-2-carboxylate-t-butyl ester, with the CAS registry number 114772-40-6, has the systematic name of tert-butyl 4'-(bromomethyl)biphenyl-2-carboxylate. It belongs to the following product categories: Biphenyl & Diphenyl ether. And the molecular formula of this chemical is C18H19BrO2.
The physical properties of 4-Bromomethyl biphenyl-2-carboxylate-t-butyl ester are as followings: (1)ACD/LogP: 5.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 6646; (6)ACD/BCF (pH 7.4): 6646; (7)ACD/KOC (pH 5.5): 18958; (8)ACD/KOC (pH 7.4): 18958; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 89.131 cm3; (15)Molar Volume: 271.672 cm3; (16)Polarizability: 35.334×10-24cm3; (17)Surface Tension: 41.342 dyne/cm; (18)Density: 1.278 g/cm3; (19)Flash Point: 218.085 °C; (20)Enthalpy of Vaporization: 69.354 kJ/mol; (21)Boiling Point: 436.992 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)c2ccccc2c1ccc(cc1)CBr
(2)InChI: InChI=1/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3
(3)InChIKey: YHXCWNQNVMAENQ-UHFFFAOYAJ
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