CAS No.36256-45-8,Benzoic acid, 5-(2-bromoacetyl)-2-hydroxy-, methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	36256-45-8
Name:	Benzoic acid, 5-(2-bromoacetyl)-2-hydroxy-, methyl ester
Article Data:	13

Formula:	C₁₀H₉BrO₄
Molecular Weight:	273.083
Synonyms:	Benzoic acid, 5-(bromoacetyl)-2-hydroxy-, methyl ester (9CI);Salicylic acid, 5-(bromoacetyl)-, methyl ester (7CI);;Methyl 5-(bromoacetyl)-2-hydroxybenzoate;3-Carbomethoxy-4-hydroxy-α-bromoacetophenone;Methyl 5-(2-Bromoacetyl)-2-hydroxybenzoate;5-(2-Bromoacetyl)-2-hydroxybenzoic acid methyl ester;5-(Bromoacetyl)salicylic acid methyl ester;
Density:	1.602 g/cm³
Melting Point:	91-92℃
Boiling Point:	390.184 °C at 760 mmHg
Flash Point:	189.777 °C
PSA:	63.60000
LogP:	1.75640

Synthetic route

: 16475-90-4
estere metilico dell'acido 5-acetilsalicilico

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

Conditions

Conditions	Yield
With copper(ll) bromide In chloroform; ethyl acetate at 40 - 50℃; for 4h;	85%
With copper(ll) bromide In chloroform; ethyl acetate at 40 - 50℃; for 4h;	85%
With bromine In chloroform	81%

: 13110-96-8
5-acetylsalicylic acid

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 96 percent / H2SO4 / 24 h / Heating 2: 76 percent / dioxane dibromide / dioxane; diethyl ether / 2 h / Ambient temperature View Scheme

: 50-78-2
aspirin

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 82 percent / AlCl3 / nitrobenzene / 1 h 2: 96 percent / H2SO4 / 24 h / Heating 3: 76 percent / dioxane dibromide / dioxane; diethyl ether / 2 h / Ambient temperature View Scheme

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

: 97664-55-6
N-[6-(4-phenylbutoxy)hexyl]benzenemethanamine

: 497063-91-9
5-(2-{Benzyl-[6-(4-phenyl-butoxy)-hexyl]-amino}-acetyl)-2-hydroxy-benzoic acid methyl ester

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 60℃;	100%
With triethylamine In acetonitrile at 20℃; for 0.666667h; Inert atmosphere;

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

: (R)-methyl 5-(2-bromo-1-hydroxyethyl)-2-hydroxybenzoate

Conditions

Conditions	Yield
With C31H33ClN2O8RhS3(2-)*2Na(1+); sodium formate In water at 40℃; for 6h; Inert atmosphere; enantioselective reaction;	91%

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

: methyl 5-(2-bromo-1-hydroxy-ethyl)salicylate

Conditions

Conditions	Yield
With sodium tetrahydroborate In methanol at 0 - 20℃; for 1h; Inert atmosphere;	91%

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

: 203854-47-1
Fmoc-(S)-β3-HLys(Boc)-OH

: methyl-5-(2-((3-((((8aH-fluoren-9-yl)methoxy)carbonyl)amino)-7-((tert-butoxycarbonyl)amino) heptanoyl)oxy)acetyl)-2-hydroxybenzoate

Conditions

Conditions	Yield
Stage #1: Fmoc-(S)-β3-HLys(Boc)-OH With potassium carbonate In acetonitrile for 0.166667h; Stage #2: 3-carbomethoxy-4-hydroxy-α-bromoacetophenone In acetonitrile at 20℃;	86%
Stage #1: Fmoc-(S)-β3-HLys(Boc)-OH With potassium carbonate In acetonitrile for 0.166667h; Stage #2: 3-carbomethoxy-4-hydroxy-α-bromoacetophenone In acetonitrile at 20℃;	86%

: 57294-38-9
N-(tert-butoxycarbonyl)-4-aminobutanoic acid

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

: 1292299-10-5
5-[4-(tert-butoxycarbonylaminobutyryloxy)acetyl]-2-hydroxybenzoic acid methyl ester

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 20℃;	46%

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

: 112233-74-6
N2-acetyl-O6-(diphenylcarbamoyl)guanine

: 1485770-54-4
2-N-acetyl-9-N’-(3’-carbmethoxy-4’-hydroxyphenyl)ketomethyl-6-O-diphenylcarbamoylguanine

Conditions

Conditions	Yield
Stage #1: N2-acetyl-O6-(diphenylcarbamoyl)guanine With sodium hydride In N,N-dimethyl-formamide; mineral oil for 0.5h; Inert atmosphere; Stage #2: 3-carbomethoxy-4-hydroxy-α-bromoacetophenone In N,N-dimethyl-formamide; mineral oil at 20℃; Inert atmosphere;	32%

: 28151-46-4
trans-N-benzyl-4-phenylcyclohexan-1-amine

: 36256-45-8
3-carbomethoxy-4-hydroxy-α-bromoacetophenone

: 5-{2-[Benzyl-(4-phenyl-cyclohexyl)-amino]-acetyl}-2-hydroxy-benzoic acid methyl ester

Conditions

Conditions	Yield
for 7h; Heating;	22%

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Specification

The Methyl 5-(bromoacetyl)salicylate, with the CAS registry number 36256-45-8, is also known as 5-(2-Bromoacetyl)-2-hydroxybenzoic acid methyl ester. This chemical's molecular formula is C₁₀H₉BrO₄ and molecular weight is 273.08. What's more, its systematic name is Methyl 5-(bromoacetyl)-2-hydroxybenzoate.

Physical properties of Methyl 5-(bromoacetyl)salicylate are: (1)ACD/LogP: 3.206; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.20; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 159.47; (6)ACD/BCF (pH 7.4): 91.43; (7)ACD/KOC (pH 5.5): 1309.49; (8)ACD/KOC (pH 7.4): 750.82; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.6 Å²; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 57.668 cm³; (15)Molar Volume: 170.468 cm³; (16)Polarizability: 22.861×10^-24cm³; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.602 g/cm³; (19)Flash Point: 189.777 °C; (20)Enthalpy of Vaporization: 66.462 kJ/mol; (21)Boiling Point: 390.184 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Methyl 5-(bromoacetyl)salicylate: this chemical can be prepared by 5-acetyl-2-hydroxy-benzoic acid methyl ester at the ambient temperature. This reaction will need reagent dioxane dibromide and solvents dioxane, diethyl ether with the reaction time of 2 hours. The yield is about 76%.

Methyl 5-(bromoacetyl)salicylate can be prepared by 5-acetyl-2-hydroxy-benzoic acid methyl ester at the ambient temperature

Uses of Methyl 5-(bromoacetyl)salicylate: it can be used to produce 5-({benzyl-[6-(4-phenyl-butoxy)-hexyl]-amino}-acetyl)-2-hydroxy-benzoic acid methyl ester at the temperature of 60 °C. It will need reagent i-Pr₂EtN and solvent tetrahydrofuran. The yield is about 100%.

Methyl 5-(bromoacetyl)salicylate can be used to produce 5-({benzyl-[6-(4-phenyl-butoxy)-hexyl]-amino}-acetyl)-2-hydroxy-benzoic acid methyl ester at the temperature of 60 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(ccc1O)C(=O)CBr
(2)Std. InChI: InChI=1S/C10H9BrO4/c1-15-10(14)7-4-6(9(13)5-11)2-3-8(7)12/h2-4,12H,5H2,1H3
(3)Std. InChIKey: YRPHNSODVHXAOP-UHFFFAOYSA-N