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CAS No.: | 4457-32-3 |
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Name: | 4-Nitrobenzyl chloroformate |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C8H6ClNO4 |
Molecular Weight: | 215.593 |
Synonyms: | Formicacid, chloro-, p-nitrobenzyl ester (7CI,8CI);4-Nitrobenzyloxycarbonyl chloride;p-Nitrobenzyl chloroformate;p-Nitrobenzyloxycarbonyl chloride;p-Nitrocarbobenzoxy chloride; |
EINECS: | 224-708-6 |
Density: | 1.447 g/cm3 |
Melting Point: | 32 °C |
Boiling Point: | 330.8 °C at 760 mmHg |
Flash Point: | 153.8 °C |
Appearance: | off-white to pale yellow powder |
Hazard Symbols: | C, T |
Risk Codes: | 34-37-23/24/25-36/37 |
Safety: | 26-36/37/39-45-38-28A-27 |
Transport Information: | UN 3261 8/PG 2 |
PSA: | 72.12000 |
LogP: | 2.99340 |
Conditions | Yield |
---|---|
In dichloromethane at 20 - 25℃; for 50h; | 98% |
With chloroform at 60 - 65℃; im geschlossenen Rohr; | |
With 1,4-dioxane |
4-nitrobenzyl chloride
trichloromethyl chloroformate
4-nitrobenzyl chloroformate
Conditions | Yield |
---|---|
With dmap In toluene at 20℃; for 24h; |
rac-Pro-OH
4-nitrobenzyl chloroformate
1-(4-nitrobenzyloxycarbonyl)pyrrolidine-2-carboxylic acid
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In 1,4-dioxane; water at 0 - 20℃; Shotten-Baumann reaction; | 100% |
2-benzyl-1H-imidazole-4-carbaldehyde
4-nitrobenzyl chloroformate
2-benzyl-4-formylimidazole-1-carboxylic acid 4-nitrobenzyl ester
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In 1,4-dioxane; water at 0℃; for 2.5h; | 100% |
With sodium bicarbonate In 1,4-dioxane; water | 100% |
With sodium hydrogencarbonate In 1,4-dioxane; water at 0℃; for 2.5h; | 100% |
2-Ketopiperazine
4-nitrobenzyl chloroformate
4-p-nitrobenzyloxycarbonyl-2-ketopiperazine
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane; dichloromethane at 0℃; for 0.5h; | 100% |
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane; dichloromethane at 0℃; for 0.5h; | 100% |
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane; dichloromethane at 0℃; for 0.5h; | 100% |
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane; dichloromethane; water |
(S)-2-tert-butyloxycarbonylamino-4-(piperidin-4-yl)butanoic acid methyl ester
4-nitrobenzyl chloroformate
(S)-2-tert-butyloxycarbonylamino-4-(1-(4-nitrobenzyloxy)carbonylpiperidin-4-yl)butanoic acid methyl ester
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran at 20℃; for 1.5h; pH=8 - 9; | 100% |
4-nitrobenzyl chloroformate
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran for 12h; Inert atmosphere; | 100% |
4-nitrobenzyl chloroformate
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran for 12h; Inert atmosphere; | 100% |
4-nitrobenzyl chloroformate
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran for 12h; Inert atmosphere; | 100% |
4-nitrobenzyl chloroformate
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran for 12h; Inert atmosphere; | 100% |
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The IUPAC name of 4-Nitrobenzyl chloroformate is (4-nitrophenyl)methyl carbonochloridate. With the CAS registry number 4457-32-3 and EINECS 224-708-6, it is also named as Carbonochloridic acid, (4-nitrophenyl)methyl ester. The product's categories are Benzene Derivatives; Active Esters / Additives; Coupling; Peptide Synthesis. It is off-white to pale yellow powder which is stable, but moisture-sensitive. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.35; (6)ACD/BCF (pH 7.4): 40.35; (7)ACD/KOC (pH 5.5): 490.96; (8)ACD/KOC (pH 7.4): 490.96; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 48.97 cm3; (15)Molar Volume: 148.9 cm3; (16)Surface Tension: 53.3 dyne/cm; (17)Enthalpy of Vaporization: 57.34 kJ/mol; (18)Vapour Pressure: 0.000163 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 214.998535; (21)MonoIsotopic Mass: 214.998535; (22)Topological Polar Surface Area: 72.1; (23)Heavy Atom Count: 14; (24)Complexity: 220.
Preparation of 4-Nitrobenzyl chloroformate: It can be obtained by carbonyl dichloride and (4-nitro-phenyl)-methanol. This reaction needs solvent CH2Cl2 at temperature of 20-25 °C. The reaction time is 50 hours. The yield is 98%.
Uses of 4-Nitrobenzyl chloroformate: It can react with trans-4-hydroxy-L-proline to get trans-4-hydroxy-1-(4-nitro-benzyloxycarbonyl)-L-proline. This reaction needs reagent 4 M aq. NaOH at temperature of 0 °C. The reaction time is 3 hours. The yield is 90%.
When you are using this chemical, please be cautious about it as the following:
It is not only toxic by inhalation, in contact with skin and if swallowed, but also irritating to eyes and respiratory system. And it can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, take off immediately all contaminated clothing. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of insufficient ventilation, wear suitable respiratory equipment. Besides, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1ccc(cc1)COC(Cl)=O
2. InChI:InChI=1/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
3. InChIKey:MHSGOABISYIYKP-UHFFFAOYAK