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| CAS No.: | 38775-38-1 |
|---|---|
| Name: | 1-HEXADECANESULFONYL CHLORIDE |
| Article Data: | 21 |
| Molecular Structure: | |
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|
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| Formula: | C16H33ClO2S |
| Molecular Weight: | 324.956 |
| Synonyms: | Hexadecylsulfonylchloride;NSC 93798; |
| EINECS: | 254-123-1 |
| Density: | 0.999 g/cm3 |
| Melting Point: | 56-58 °C(lit.) |
| Boiling Point: | 402.5 °C at 760 mmHg |
| Flash Point: | 197.2 °C |
| Appearance: | white to brownish crystalline powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-36/37 |
| Safety: | 26-27-28-36/37/39 |
| Transport Information: | UN 3261 |
| PSA: | 42.52000 |
| LogP: | 7.11710 |
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Specification
The 1-Hexadecanesulfonylchloride, with CAS registry number 38775-38-1, belongs to the following product categories: (1)Organic Building Blocks; (2)Sulfonyl Halides; (3)Sulfur Compounds. It has the systematic name of hexadecane-1-sulfonyl chloride. This chemical is a kind of white to brownish crystalline powder. And the chemical formula of this chemical is C16H33ClO2S. What's more, its EINECS is 254-123-1.
Physical properties of 1-Hexadecanesulfonylchloride: (1)ACD/LogP: 8.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.21; (4)ACD/LogD (pH 7.4): 8.21; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 692872.63; (8)ACD/KOC (pH 7.4): 692872.63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 89.78 cm3; (15)Molar Volume: 325 cm3; (16)Polarizability: 35.59×10-24cm3; (17)Surface Tension: 34.9 dyne/cm; (18)Density: 0.999 g/cm3; (19)Flash Point: 197.2 °C; (20)Enthalpy of Vaporization: 62.82 kJ/mol; (21)Boiling Point: 402.5 °C at 760 mmHg; (22)Vapour Pressure: 2.53E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by dithiocarbonic acid S,S-dihexadecyl ester. This reaction will need reagents Cl2, H2O. The reaction time is 60min with reaction temperature of 5 - 10 ℃. The yield is about 100%.
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Uses of 1-Hexadecanesulfonylchloride: it can be used to produce hexadecane-1-sulfinic acid. This reaction will need reagent p-thiocresol, NEt3 and solvent CH2Cl2. The reaction time is 15 min with reaction temperature of -76 ℃. The yield is about 67%.
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When you are using this chemical, please be cautious about it as the following:
The 1-Hexadecanesulfonylchloride irritates to eyes, respiratory system and skin. This chemical may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: ClS(=O)(=O)CCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C16H33ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
(3)InChIKey: YOSVFFVBSPQTTP-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C16H33ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
(5)Std. InChIKey: YOSVFFVBSPQTTP-UHFFFAOYSA-N