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| CAS No.: | 640-57-3 |
|---|---|
| Name: | Benzene,1-methyl-4-(phenylsulfonyl)- |
| Molecular Structure: | |
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| Formula: | C13H12O2S |
| Molecular Weight: | 232.303 |
| Synonyms: | Sulfone,phenyl p-tolyl (6CI,7CI,8CI);4-(Phenylsulfonyl)toluene;4-Methyldiphenylsulfone;4-Methylphenyl phenyl sulfone;NSC 2724;NSC 633012;NSC 91059;Phenylp-tolyl sulfone;p-Methyldiphenyl sulfone;p-Tolyl phenyl sulfone; |
| EINECS: | 211-364-7 |
| Density: | 1.196 g/cm3 |
| Melting Point: | 127-129 °C |
| Boiling Point: | 387.9 °C at 760 mmHg |
| Flash Point: | 229.7 °C |
| Safety: | 22-24/25 |
| PSA: | 42.52000 |
| LogP: | 3.90860 |
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Specification
The Benzene,1-methyl-4-(phenylsulfonyl)-, with the CAS registry number 640-57-3, is also known as Sulfone, phenyl p-tolyl. Its EINECS registry number is 211-364-7. This chemical's molecular formula is C13H12O2S and molecular weight is 232.3. Its IUPAC name is called 1-(benzenesulfonyl)-4-methylbenzene. When you are using this chemical, please be cautious about it. You should not breathe its dust. Besides, you must avoid contacting it with skin and eyes.
Physical properties of Benzene,1-methyl-4-(phenylsulfonyl)-: (1)ACD/LogP: 2.86; (2)ACD/LogD (pH 5.5): 2.86; (3)ACD/LogD (pH 7.4): 2.86; (4)ACD/BCF (pH 5.5): 87.83; (5)ACD/BCF (pH 7.4): 87.83; (6)ACD/KOC (pH 5.5): 856.8; (7)ACD/KOC (pH 7.4): 856.8; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.583; (11)Molar Refractivity: 64.9 cm3; (12)Molar Volume: 194 cm3; (13)Surface Tension: 42.4 dyne/cm; (14)Density: 1.196 g/cm3; (15)Flash Point: 229.7 °C; (16)Enthalpy of Vaporization: 61.21 kJ/mol; (17)Boiling Point: 387.9 °C at 760 mmHg; (18)Vapour Pressure: 7.12E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by toluene-4-sulfonic acid and benzene. This reaction is a kind of Friedel-Crafts type sulfonylation. It will need reagent Nafion-H. The reaction time is 20 hours. The yield is about 50%.
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Uses of Benzene,1-methyl-4-(phenylsulfonyl)-: it can be used to produce 6-methyl-3,3'-sulfonyl-bis-benzenesulfonyl chloride at temperature of 110 °C. This reaction is a kind of Substitution//Chlorosulfonation. It will need reagent HSO3Cl. The yield is about 72%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2
(2)InChI: InChI=1S/C13H12O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-10H,1H3
(3)InChIKey: YBRXHRWLEFCFEG-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 42, 1953. |