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| CAS No.: | 5000-48-6 |
|---|---|
| Name: | 4-CHLOROPHENYLSULFONYLACETONE |
| Molecular Structure: | |
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| Formula: | C9H9ClO3S |
| Molecular Weight: | 232.688 |
| Synonyms: | 2-Propanone,1-[(p-chlorophenyl)sulfonyl]- (8CI);(p-Chlorophenylsulfonyl)acetone;1-(4-Chlorophenylsulfonyl)propan-2-one;4-Chlorobenzenesulphonylpropan-2-one; |
| Density: | 1.342 g/cm3 |
| Melting Point: | 89-91 °C |
| Boiling Point: | 396.2 °C at 760 mmHg |
| Flash Point: | 193.4 °C |
| Appearance: | Off-white crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 37/39-26 |
| PSA: | 59.59000 |
| LogP: | 2.78350 |
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Specification
The CAS register number of 2-Propanone,1-[(4-chlorophenyl)sulfonyl]- is 5000-48-6. It also can be called as 4-Chlorobenzenesulphonylpropan-2-one and the IUPAC name about this chemical is 1-(4-chlorophenyl)sulfonylpropan-2-one. The molecular formula about this chemical is C9H9ClO3S and the molecular weight is 232.68.
Physical properties about 2-Propanone,1-[(4-chlorophenyl)sulfonyl]- are: (1)ACD/LogP: 0.36; (2)ACD/LogD (pH 5.5): 0.36; (3)ACD/LogD (pH 7.4): 0.36; (4)ACD/BCF (pH 5.5): 1.11; (5)ACD/BCF (pH 7.4): 1.11; (6)ACD/KOC (pH 5.5): 37.44; (7)ACD/KOC (pH 7.4): 37.44; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 59.59 Å2; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 54.4 cm3; (13)Molar Volume: 173.2 cm3; (14)Polarizability: 21.56x10-24cm3; (15)Surface Tension: 43.7 dyne/cm; (16)Density: 1.342 g/cm3; (17)Flash Point: 193.4 °C; (18)Enthalpy of Vaporization: 64.65 kJ/mol; (19)Boiling Point: 396.2 °C at 760 mmHg; (20)Vapour Pressure: 1.74E-06 mmHg at 25 °C.
Preparation: this chemical can be prepared by propan-2-one and 4-chloro-benzenesulfinic acid; sodium salt. This reaction will need reagent of [hydroxy(tosyloxy)iodo]benzene and solvent of acetonitrile, H2O. This reaction needs two steps. The reaction will need heating. The yield is about 54%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It may cause damage to health and inflammation to the skin or other mucous membranes. It harmful if swallowed. If you want to use it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. It is stable under normal temperature and pressure. If you want to store it, you should keep the container tightly sealed in dry, cool places.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(Cl)cc1)CC(=O)C
(2)InChI: InChI=1/C9H9ClO3S/c1-7(11)6-14(12,13)9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
(3)InChIKey: BRDBHPZILGTBFY-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H9ClO3S/c1-7(11)6-14(12,13)9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
(5)Std. InChIKey: BRDBHPZILGTBFY-UHFFFAOYSA-N