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| CAS No.: | 6092-54-2 |
|---|---|
| Name: | HEXYL CHLOROFORMATE |
| Molecular Structure: | |
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|
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| Formula: | C7H13ClO2 |
| Molecular Weight: | 164.632 |
| Synonyms: | Formicacid, chloro-, hexyl ester (7CI,8CI);Hexyl alcohol, chloroformate (6CI);Chloroformic acid n-hexyl ester;Hexyl chlorocarbonate;Hexyl chloroformate;Hexyloxycarbonyl chloride;n-Hexyl chloroformate; |
| EINECS: | 228-036-4 |
| Density: | 1.035g/cm3 |
| Boiling Point: | 187.2 °C at 760 mmHg |
| Flash Point: | 56.3 °C |
| Appearance: | Clear colorless liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23/24/25-34 |
| Safety: | 26-27-36/37/39-45 |
| PSA: | 26.30000 |
| LogP: | 2.94210 |
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| Conditions | Yield |
|---|---|
| Stage #1: bis(trichloromethyl) carbonate With potassium carbonate; N,N-dimethyl-formamide In toluene at 0℃; for 0.5h; Inert atmosphere; Stage #2: hexan-1-ol In toluene at 0 - 20℃; for 12h; Inert atmosphere; | 83% |
| With pyridine In dichloromethane for 0.166667h; | |
| With triethylamine In dichloromethane cooling; | |
| With pyridine In dichloromethane at 0 - 20℃; for 2h; | |
| With triethylamine In dichloromethane at 0 - 10℃; for 2h; |
| Conditions | Yield |
|---|---|
| With pyrographite In tetrahydrofuran at 20℃; for 1h; Condensation; | |
| With dmap In toluene at 20℃; for 24h; |
| Conditions | Yield |
|---|---|
| With oxygen at 30℃; for 3h; Irradiation; |
- 6092-54-2
n-hexyl chloroformate
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hexyl (1R)-2-hydroxy-1-phenylethylcarbamate
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In 1,4-dioxane at 0℃; for 2h; | 99% |
| Conditions | Yield |
|---|---|
| With N,N,N,N,-tetramethylethylenediamine In dichloromethane at 0℃; for 1h; | 99% |
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1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt
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n-hexyl chloroformate
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dabigatran etexilate
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile at 0℃; Reagent/catalyst; Solvent; Temperature; | 98.4% |
| With potassium carbonate In water; acetone at 12 - 25℃; for 1.5h; Solvent; Temperature; Time; | 17.5 g |
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0℃; Inert atmosphere; | 98% |
- 6092-54-2
n-hexyl chloroformate
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4-aminobenzamidine-N-hexylcarbamate hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: n-hexyl chloroformate; 4-aminobenzamidine dihydrochloride With sodium hydroxide In acetone at 5 - 20℃; for 0.25h; Stage #2: With hydrogenchloride In water | 97.2% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In ethyl acetate at 0℃; for 1.5h; Temperature; Time; Reagent/catalyst; | 96.7% |
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Specification
The Carbonochloridic acid,hexyl ester, with CAS registry number 6092-54-2, belongs to the following product categories: (1)Acid Halides; (2)Carbonyl Compounds; (3)Organic Building Blocks. It has the systematic name of hexyl carbonochloridate. This chemical is a kind of clear colorless liquid. And the chemical formula of this chemical is C7H13ClO2.
Physical properties of Carbonochloridic acid,hexyl ester: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.57; (4)ACD/LogD (pH 7.4): 3.57; (5)ACD/BCF (pH 5.5): 301.95; (6)ACD/BCF (pH 7.4): 301.95; (7)ACD/KOC (pH 5.5): 2073.69; (8)ACD/KOC (pH 7.4): 2073.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 41.1 cm3; (15)Molar Volume: 158.9 cm3; (16)Polarizability: 16.29×10-24cm3; (17)Surface Tension: 30.5 dyne/cm; (18)Density: 1.035 g/cm3; (19)Flash Point: 56.3 °C; (20)Enthalpy of Vaporization: 42.34 kJ/mol; (21)Boiling Point: 187.2 °C at 760 mmHg; (22)Vapour Pressure: 0.637 mmHg at 25°C.
Uses of p-Chloropropiophenone: it can be used to produce 2-hexyloxycarbonylamino-3-phenyl-proπonic acid. The yield is about 70%.
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When you are using this chemical, please be cautious about it as the following:
The Carbonochloridic acid,hexyl ester is toxic by inhalation, in contact with skin and if swallowed. And this chemical may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. After usinf it, take off immediately all contaminated clothing. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)OCCCCCC
(2)InChI: InChI=1/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3
(3)InChIKey: KIWBRXCOTCXSSZ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3
(5)Std. InChIKey: KIWBRXCOTCXSSZ-UHFFFAOYSA-N