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| CAS No.: | 329-98-6 |
|---|---|
| Name: | Phenylmethylsulfonyl fluoride |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7FO2S |
| Molecular Weight: | 174.196 |
| Synonyms: | a-Toluenesulfonyl fluoride(7CI,8CI);Benzylsulfonyl fluoride;NSC 88499;PMSF;Phenylmethanesulfonylfluoride;alpha-Toluenesulfonyl fluoride; |
| EINECS: | 206-350-2 |
| Density: | 1.317 g/cm3 |
| Melting Point: | 92-95 °C |
| Boiling Point: | 285.7 °C at 760 mmHg |
| Flash Point: | 126.6 °C |
| Solubility: | hydrolysis |
| Appearance: | White to cream solid |
| Hazard Symbols: |
 F,  T,  C
|
| Risk Codes: | 11-34-25-23/24/25 |
| Safety: | 7-16-45-36/37/39-28A-26-27 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 42.52000 |
| LogP: | 2.56670 |
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| Conditions | Yield |
|---|---|
| With potassium fluoride; triethylamine In dichloromethane; water | 97% |
| With Methyl methanesulfonate; hydrogen fluoride at 100℃; for 8h; | 90% |
| With potassium fluoride; water Heating; | 54% |
- 36331-57-4
benzylsulfonylhydrazide
- 329-98-6
phenylmethylsulphonyl fluoride
| Conditions | Yield |
|---|---|
| With Selectfluor In water at 60℃; for 14h; Schlenk technique; | 95% |
| With Selectfluor In water at 60℃; for 18h; Schlenk technique; | 80% |
| Conditions | Yield |
|---|---|
| With water; Selectfluor In acetonitrile for 1.5h; Reflux; | 88% |
| With Selectfluor In water; acetonitrile at 20℃; for 1.5h; Reflux; | 88% |
| Multi-step reaction with 2 steps 1: Selectfluor™ / acetonitrile; water / 0.03 h / 20 °C 2: Selectfluor™ / acetonitrile; water / 1.5 h / 20 °C / Reflux View Scheme |
- 16601-40-4
S-benzyl phenyl-methanethiosulfonate
- 329-98-6
phenylmethylsulphonyl fluoride
| Conditions | Yield |
|---|---|
| With Selectfluor In water; acetonitrile at 20℃; for 1.5h; Reflux; | 88% |
- 150-60-7
dibenzyl disulphide
A
- 329-98-6
phenylmethylsulphonyl fluoride
B
- 16601-40-4
S-benzyl phenyl-methanethiosulfonate
| Conditions | Yield |
|---|---|
| With water; Selectfluor In acetonitrile at 20℃; for 0.0333333h; | A 10% B 82% |
| With Selectfluor In water; acetonitrile at 20℃; for 0.0333333h; | A 10% B 82% |
| Conditions | Yield |
|---|---|
| With potassium fluoride In dichloromethane; water | 77% |
- 329-98-6
phenylmethylsulphonyl fluoride
| Conditions | Yield |
|---|---|
| With N-fluorobis(benzenesulfon)imide In tetrahydrofuran at 0 - 20℃; for 3h; | 64% |
- 17075-10-4
phenylmethanesulfonyl bromide
- 329-98-6
phenylmethylsulphonyl fluoride
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran at 0 - 20℃; Inert atmosphere; | 59% |
| Conditions | Yield |
|---|---|
| With pyridine; hydrogenchloride; potassium fluoride; water In acetonitrile at 20℃; for 40h; Electrochemical reaction; Green chemistry; | 45% |
| Multi-step reaction with 2 steps 1: N-Bromosuccinimide; isopropyl alcohol / dichloromethane / 1 h / 20 °C 2: tetrabutyl ammonium fluoride / tetrahydrofuran / 0 - 20 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate / tetrahydrofuran / 0.75 h / 20 °C 2: N-fluorobis(benzenesulfon)imide / tetrahydrofuran / 3 h / 0 - 20 °C View Scheme |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
1.Introduction of Phenylmethylsulfonyl fluoride
Phenylmethylsulfonyl fluoride, with the register CAS NO 329-98-6, is a kind of White to cream solid. It has synonyms of a-Toluenesulfonyl fluoride(7CI,8CI);Benzylsulfonyl fluoride;NSC 88499; PMSF; Phenylmethanesulfonylfluoride and alpha-Toluenesulfonyl fluoride. Phenylmethylsulfonyl fluoride should store in 2-8°C and can be used as inhibition of serine protease.
2.Properties of Phenylmethylsulfonyl fluoride
(1)XLogP3: 1.3 (2)H-Bond Donor: 0 (3)H-Bond Acceptor: 3 (4) EINECS: 206-350-2 (5) Appearance: White to cream solid (6)Storage temp.: 2-8 °C(7) Solubility: dry solvents (ethanol, methanol, and 2-propanol): 200 mM Stock solution are stable for months at 4 °C.(8)Water Solubility: hydrolysis (9)Sensitive: Moisture Sensitive (10)Melting Point: 92-95 °C(11) Index of Refraction: 1.521 (12) Molar Refractivity: 40.31 cm3 (13)Molar Volume: 132.2 cm3(14) Surface Tension: 42 dyne/cm (15) Density: 1.317 g/cm3 (16)Flash Point: 126.6 °C(17)Enthalpy of Vaporization: 50.37 kJ/mol (18) Boiling Point: 285.7 °C at 760 mmHg(19) Vapour Pressure: 0.00474 mmHg at 25 °C (20)Classification Code: Enzyme inhibitors; Protease inhibitors
3.Structure descriptors of Phenylmethylsulfonyl fluoride
SMILES: C1=CC=C(C=C1)CS(=O)(=O)F
InChI: InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: YBYRMVIVWMBXKQ-UHFFFAOYSA-N
4.Safety profile of Phenylmethylsulfonyl fluoride
Hazard Codes: .png){kind=small}
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C
Risk Statements: 11-34-25-23/24/25
R11:Highly flammable.
R25 :Toxic if swallowed.
R34:Causes burns.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 7-16-45-36/37/39-28A-26-27
S7:Keep container tightly closed.
S16:Keep away from sources of ignition.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S27:Take off immediately all contaminated clothing.
RIDADR: UN 3261 8/PG 2
WGK Germany: 3
RTECS: XT8050000
F: 3-10-21
Hazard Note: Highly Toxic/Corrosive
TSCA: T
HazardClass: 8
PackingGroup: III
5.Toxicity of Phenylmethylsulfonyl fluoride
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 215mg/kg (215mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Life Sciences. Vol. 31, Pg. 1193, 1982. |
| mouse | LD50 | oral | 200mg/kg (200mg/kg) | Farmakologiya i Toksikologiya Vol. 39, Pg. 265, 1976. | |
| rat | LD50 | intraperitoneal | 150mg/kg (150mg/kg) | Nature. Vol. 173, Pg. 33, 1954. |