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| CAS No.: | 1138-56-3 |
|---|---|
| Name: | 4-(N-BUTOXY)BENZENESULFONYL CHLORIDE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C10H13ClO3S |
| Molecular Weight: | 248.73 |
| Synonyms: | Benzenesulfonylchloride, p-butoxy- (6CI,7CI,8CI);4-Butoxybenzenesulfonyl chloride;4-Butoxyphenylsulfonyl chloride;4-n-Butoxybenzenesulfonyl chloride;p-Butoxybenzenesulfonyl chloride;p-Butoxyphenylsulfonyl chloride; |
| EINECS: | -0 |
| Density: | 1.246 g/cm3 |
| Melting Point: | 19 °C |
| Boiling Point: | 353.974 °C at 760 mmHg |
| Flash Point: | 167.877 °C |
| Hazard Symbols: |
 C
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| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 51.75000 |
| LogP: | 3.87380 |
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Specification
The Benzenesulfonylchloride, 4-butoxy-, with its CAS registry number 1138-56-3, has the systematic name of 4-butoxybenzenesulfonyl chloride. And it has the molecular formula of C10H13ClO3S and molecular weight of 248.73. Besides, it belongs to the product categories which include Benzenesulfonyl Chloride. In addition, this chemical is sensitive to moisture. When store it, you should keep it sealed in the cool, dry and well-ventilated place, away from the oxidizer, and this chemical will not decompose if follow the using and storage specifications.
The characteristics of Benzenesulfonylchloride, 4-butoxy- are as follows: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.1; (4)ACD/LogD (pH 7.4): 4.1; (5)ACD/BCF (pH 5.5): 768.67; (6)ACD/BCF (pH 7.4): 768.67; (7)ACD/KOC (pH 5.5): 4047.74; (8)ACD/KOC (pH 7.4): 4047.74; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 60.65 cm3; (15)Molar Volume: 199.6 cm3; (16)Polarizability: 24.04×10-24cm3; (17)Surface Tension: 39.6 dyne/cm; (18)Density: 1.246 g/cm3; (19)Flash Point: 167.9 °C; (20)Enthalpy of Vaporization: 57.53 kJ/mol; (21)Boiling Point: 354 °C at 760 mmHg; (22)Vapour Pressure: 7.05E-05 mmHg at 25°C.
Use of this chemical: Benzenesulfonylchloride, 4-butoxy- could react to produce 4-butoxy-benzenesulfonic acid amide. And this reaction happens in the reagent of liq. NH3 and the solvent of CH2Cl2 with the temperature of -78 °C for about 4 hours.
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When you are dealing with this chemical, you should be careful. For being a kind of corrosive which may destroy living tissue on contact, it may causes burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:ClS(=O)(=O)c1ccc(OCCCC)cc1
(2)InChI:InChI=1/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3
(3)InChIKey:HGKWMUBXVMFXNC-UHFFFAOYAY
(4)Std. InChI:InChI=1S/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3
(5)Std. InChIKey:HGKWMUBXVMFXNC-UHFFFAOYSA-N