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| CAS No.: | 98995-40-5 |
|---|---|
| Name: | 4-Isopropoxybenzenesulfonyl chloride |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H11ClO3S |
| Molecular Weight: | 234.704 |
| Synonyms: | Benzenesulfonylchloride, p-isopropoxy- (6CI); |
| Density: | 1.279 g/cm3 |
| Melting Point: | 30-35 °C |
| Boiling Point: | 333.666 °C at 760 mmHg |
| Flash Point: | 155.596 °C |
| Hazard Symbols: | R34:Causes burns.; |
| Risk Codes: | 34 |
| Safety: | 26-36/37/39 |
| PSA: | 51.75000 |
| LogP: | 3.48210 |
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Specification
The Benzenesulfonylchloride, 4-(1-methylethoxy)- is a kind of sulfonylhalide with the formula C9H11ClO3S. The IUPAC name of this product is 4-propan-2-yloxybenzenesulfonyl chloride. With the CAS registry number 98995-40-5, it is also named as 4-Isopropoxybenzenesulfonylchloride. This chemical is sensitive to moisture. It is stable under the normal temperature and pressure. And avoid to contact with water, alkali and oxidant. So it must be stored in a sealed container which is placed in a cool and dry area.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 220; (6)ACD/BCF (pH 7.4): 220; (7)ACD/KOC (pH 5.5): 1652; (8)ACD/KOC (pH 7.4): 1652; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.522; (13)Molar Refractivity: 56.004 cm3; (14)Molar Volume: 183.481 cm3; (15)Polarizability: 22.202×10-24 cm3; (16)Surface Tension: 39.132 dyne/cm; (17)Enthalpy of Vaporization: 55.369 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 234.011743; (21)MonoIsotopic Mass: 234.011743; (22)Topological Polar Surface Area: 51.8; (23)Heavy Atom Count: 14.
When you are using this chemical, please be cautious about it as the following. It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1.SMILES: CC(C)Oc1ccc(cc1)S(Cl)(=O)=O;
2.InChI: InChI=1/C9H11ClO3S/c1-7(2)13-8-3-5-9(6-4-8)14(10,11)12/h3-7H,1-2H3;
3.InChIKey: IJWCRHKAQNFJLT-UHFFFAOYAF.