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| CAS No.: | 65685-01-0 |
|---|---|
| Name: | 3-PHENYLBENZENESULFONYL CHLORIDE |
| Article Data: | 10 |
| Molecular Structure: | |
|
|
|
| Formula: | C12H9ClO2S |
| Molecular Weight: | 252.721 |
| Synonyms: | 3-Phenylbenzenesulfonylchloride;Biphenyl-3-sulfonyl chloride; |
| Density: | 1.321 g/cm3 |
| Melting Point: | 38-40 °C |
| Boiling Point: | 397.824 °C at 760 mmHg |
| Flash Point: | 194.397 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 42.52000 |
| LogP: | 4.36190 |
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- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 94306-39-5
[1,1'-biphenyl]-3-yl(benzyl)sulfane
- 65685-01-0
biphenyl-3-sulfonyl chloride
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; acetic acid In water at 20℃; | 59% |
| With N-chloro-succinimide; acetic acid In water at 20℃; | 59% |
- 2113-57-7
3-bromobiphenyl
- 65685-01-0
biphenyl-3-sulfonyl chloride
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; tert.-butyl lithium In diethyl ether at -78 - 20℃; for 7h; | 49% |
| In tetrahydrofuran | |
| Multi-step reaction with 2 steps 1: 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; N-ethyl-N,N-diisopropylamine; tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 100 °C / Inert atmosphere; Sealed tube 2: N-chloro-succinimide; acetic acid / water / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride In hexane; ethyl acetate | 49% |
- 2113-57-7
3-bromobiphenyl
- 65685-01-0
biphenyl-3-sulfonyl chloride
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; tert.-butyl lithium In hexane; ethyl acetate | 49% |
- 591-18-4
1-Bromo-3-iodobenzene
- 65685-01-0
biphenyl-3-sulfonyl chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; ethanol; toluene / 2 h / 90 °C / Inert atmosphere; Sealed tube 2: 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; N-ethyl-N,N-diisopropylamine; tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 100 °C / Inert atmosphere; Sealed tube 3: N-chloro-succinimide; acetic acid / water / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; ethanol; toluene / 2 h / 90 °C / Inert atmosphere; Sealed tube 2: N-ethyl-N,N-diisopropylamine; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene / 1,4-dioxane / 100 °C / Inert atmosphere; Sealed tube 3: N-chloro-succinimide; acetic acid / water / 20 °C View Scheme |
- 98-80-6
phenylboronic acid
- 65685-01-0
biphenyl-3-sulfonyl chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; ethanol; toluene / 2 h / 90 °C / Inert atmosphere; Sealed tube 2: 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; N-ethyl-N,N-diisopropylamine; tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 100 °C / Inert atmosphere; Sealed tube 3: N-chloro-succinimide; acetic acid / water / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; ethanol; toluene / 2 h / 90 °C / Inert atmosphere; Sealed tube 2: N-ethyl-N,N-diisopropylamine; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene / 1,4-dioxane / 100 °C / Inert atmosphere; Sealed tube 3: N-chloro-succinimide; acetic acid / water / 20 °C View Scheme |
- 65685-01-0
biphenyl-3-sulfonyl chloride
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 20℃; for 16h; | 98% |
- 65685-01-0
biphenyl-3-sulfonyl chloride
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at 20℃; for 12h; | 96% |
- 65685-01-0
biphenyl-3-sulfonyl chloride
- 91569-33-4
(1,1′-biphenyl)-3-sulfonamide
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In dichloromethane; water at 20℃; for 6.5h; Cooling with ice; | 93% |
- 65685-01-0
biphenyl-3-sulfonyl chloride
- 24313-88-0
3,4,5-Trimethoxyaniline
- 1311195-74-0
N-(3,4,5-trimethoxyphenyl)biphenyl-3-sulfonamide
| Conditions | Yield |
|---|---|
| With triethylamine In N,N-dimethyl-formamide | 91.7% |
| With triethylamine In N,N-dimethyl-formamide | 91.7% |
- Total:18 Page 1 of 1 1
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Specification
The IUPAC name of [1,1'-Biphenyl]-3-sulfonylchloride is 3-phenylbenzenesulfonyl chloride. With the CAS registry number 65685-01-0, it is also named as Biphenyl-3-sulfonyl chloride. In addition, its molecular formula is C12H9ClO2S and its molecular weight is 252.72.
The other characteristics of [1,1'-Biphenyl]-3-sulfonylchloride can be summarized as: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.443; (4)ACD/LogD (pH 7.4): 3.443; (5)ACD/BCF (pH 5.5): 243.785; (6)ACD/BCF (pH 7.4): 243.785; (7)ACD/KOC (pH 5.5): 1779.204; (8)ACD/KOC (pH 7.4): 1779.204; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 65.107 cm3; (15)Molar Volume: 191.374 cm3; (16)Polarizability: 25.81×10-24cm3; (17)Surface Tension: 44.487 dyne/cm; (18)Density: 1.321 g/cm3; (19)Flash Point: 194.397 °C; (20)Enthalpy of Vaporization: 62.304 kJ/mol; (21)Boiling Point: 397.824 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc(cc1)c2cccc(c2)S(=O)(=O)Cl
(2)InChI: InChI=1/C12H9ClO2S/c13-16(14,15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
(3)InChIKey: LKSVJXWZVULUDA-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C12H9ClO2S/c13-16(14,15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
(5)Std. InChIKey: LKSVJXWZVULUDA-UHFFFAOYSA-N