CAS No.873055-55-1,2,4-Di-tert-butyl-5-nitrophenyl methyl carbonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	873055-55-1
Name:	2,4-Di-tert-butyl-5-nitrophenyl methyl carbonate
Article Data:	34

Formula:	C₁₆H₂₃NO₅
Molecular Weight:	309.362
Synonyms:	(2,4-Ditert-butyl-5-nitro-phenyl) methyl carbonate;Carbonic acid 2,4-bis(1,1-dimethylethyl)-5-nitrophenyl methyl ester;
Density:	1.11 g/cm³
Boiling Point:	383.484 °C at 760 mmHg
Flash Point:	134.684 °C
PSA:	81.35000
LogP:	4.85820

Synthetic route

: 873055-54-0
carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester

: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

Conditions

Conditions	Yield
With aluminum (III) chloride; sodium nitrate In dichloromethane at -21 - -12℃; Temperature; Large scale;	83.6%
With sulfuric acid; nitric acid at 0 - 5℃; for 2.5h;	40%
Stage #1: carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester With sulfuric acid In dichloromethane at -5 - 0℃; Stage #2: With nitric acid In dichloromethane at -5 - 0℃; Product distribution / selectivity;

: 873055-54-0
carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester

A: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

B: 873055-56-2
carbonic acid 2,4-di(tert-butyl)-6-nitrophenyl ester methyl ester

Conditions

Conditions	Yield
With sulfuric acid; nitric acid at 0 - 50℃; for 2h;
With sulfuric acid; nitric acid at 20 - 50℃; Cooling with ice;
With nitric acid In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; sulfuric acid

: carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester

A: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

B: 873055-56-2
carbonic acid 2,4-di(tert-butyl)-6-nitrophenyl ester methyl ester

Conditions

Conditions	Yield
With sulfuric acid; nitric acid at 0 - 50℃; for 2h;

: 96-76-4
2,4-di-tert-Butylphenol

: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triethylamine / diethyl ether / 0 - 20 °C 2: nitric acid; sulfuric acid / 1 h / 0 - 20 °C View Scheme
Multi-step reaction with 2 steps 1.1: triethylamine / diethyl ether / 2 h / 0 - 20 °C 2.1: sulfuric acid / dichloromethane / 4.5 h / -5 - 0 °C 2.2: -5 - 5 °C View Scheme
Multi-step reaction with 2 steps 1: triethylamine / diethyl ether / 0 - 20 °C 2: sulfuric acid; nitric acid / 1 h / 0 - 20 °C View Scheme

: 873055-54-0
carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester

: 96042-30-7
4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran

: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

Conditions

Conditions	Yield
With sulfuric acid; nitric acid; sodium sulfate In hexane; water
With nitric acid; sodium sulfate

: 96-76-4
2,4-di-tert-Butylphenol

A: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

B: 873055-56-2
carbonic acid 2,4-di(tert-butyl)-6-nitrophenyl ester methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dmap; triethylamine / dichloromethane / 16 h / 0 - 25 °C 2: sulfuric acid; nitric acid / 2 h / 25 °C / Cooling View Scheme
Multi-step reaction with 2 steps 1: triethylamine / diethyl ether 2: nitric acid / (2S)-N-methyl-1-phenylpropan-2-amine hydrate; sulfuric acid View Scheme
Multi-step reaction with 2 steps 1: triethylamine; dmap / dichloromethane / 0 - 20 °C 2: nitric acid; sulfuric acid / 2 h / Cooling with ice View Scheme

: 96-76-4
2,4-di-tert-Butylphenol

: 79-22-1
methyl chloroformate

: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

Conditions

Conditions	Yield
Stage #1: 2,4-di-tert-Butylphenol; methyl chloroformate With dmap; triethylamine In dichloromethane at 0 - 5℃; for 2h; Stage #2: With sulfuric acid; nitric acid at 0 - 5℃; for 1.5h;	4.0 g

: 873055-57-3
2,4-di-tert-butyl-5-nitro-phenol

: 79-22-1
methyl chloroformate

: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

Conditions

Conditions	Yield
With dmap; triethylamine In dichloromethane at 0 - 30℃;	36.6 g

: 873055-54-0
carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester

A: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

B: 873055-56-2
carbonic acid 2,4-di(tert-butyl)-6-nitrophenyl ester methyl ester

C: C12H15NO5

Conditions

Conditions	Yield
With sulfuric acid; nitric acid at -5 - 0℃; for 4h; Reagent/catalyst; Temperature;

...Expand

: 873055-54-0
carbonic acid 2,4-di-tert-butyl-phenyl ester methyl ester

A: 873055-55-1
carbonic acid 2,4-di(tert-butyl)-5-nitrophenyl ester methyl ester

B: C12H15NO5

Conditions

Conditions	Yield
With aluminum (III) chloride; chloro-trimethyl-silane; potassium nitrate In dichloromethane at 20℃; Temperature;

Downstream Products

1182822-31-6

873054-44-5

20039-94-5

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Specification

This product is an organic compound with the formula C₁₆H₂₃NO₅. The systematic name of this chemical is 2,4-Di-tert-butyl-5-nitrophenyl methyl carbonate. With the CAS registry number 873055-55-1, it is also named as Carbonic acid 2,4-bis(1,1-dimethylethyl)-5-nitrophenyl methyl ester. In addition, the molecular weight is 309.36.

Physical properties of 2,4-Di-tert-butyl-5-nitrophenyl methyl carbonate are: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.679; (4)ACD/LogD (pH 7.4): 4.679; (5)ACD/BCF (pH 5.5): 2118.147; (6)ACD/BCF (pH 7.4): 2118.147; (7)ACD/KOC (pH 5.5): 8362.114; (8)ACD/KOC (pH 7.4): 8362.114; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 81.35 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 82.659 cm³; (15)Molar Volume: 278.641 cm³; (16)Polarizability: 32.769×10^-24cm³; (17)Surface Tension: 35.474 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 134.684 °C; (20)Enthalpy of Vaporization: 63.203 kJ/mol; (21)Boiling Point: 383.484 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1cc(c(cc1[N+](=O)[O-])OC(=O)OC)C(C)(C)C
(2)Std. InChI: InChI=1S/C16H23NO5/c1-15(2,3)10-8-11(16(4,5)6)13(22-14(18)21-7)9-12(10)17(19)20/h8-9H,1-7H3
(3)Std. InChIKey: QBDLLAFFRJOLHZ-UHFFFAOYSA-N