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| CAS No.: | 599-91-7 |
|---|---|
| Name: | PROPYL P-TOLUENESULFONATE |
| Molecular Structure: | |
|
|
|
| Formula: | C10H14 O3 S |
| Molecular Weight: | 214.285 |
| Synonyms: | p-Toluenesulfonicacid, propyl ester (6CI,7CI,8CI); NSC 11005; Propyl 4-methylbenzenesulfonate;Propyl 4-toluenesulfonate; Propyl p-toluenesulfonate; Propyl tosylate; n-Propyltosylate |
| EINECS: | 209-978-5 |
| Density: | 1.146g/cm3 |
| Melting Point: | <-20 °C |
| Boiling Point: | 320.8°Cat760mmHg |
| Flash Point: | 147.8°C |
| Hazard Symbols: |
|
| Risk Codes: | R22;R36/37/38 |
| PSA: | 51.75000 |
| LogP: | 3.19110 |
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- 104-15-4
toluene-4-sulfonic acid
- 143885-02-3
propyloxy(diphenyl)-λ6-sulfanenitrile
A
- 22731-83-5
S,S-diphenylsulphoximine
B
- 599-91-7
propyl tosylate
| Conditions | Yield |
|---|---|
| In chloroform-d1 at 20℃; for 1h; | A n/a B 98% |
| Conditions | Yield |
|---|---|
| With pyridine at 0℃; for 3h; | 96% |
| With triethylamine In dichloromethane at 5 - 22℃; for 12.5h; Industry scale; | 95% |
| With triethylamine In dichloromethane at 5 - 22℃; for 12.5h; Industry scale; | 95% |
| Conditions | Yield |
|---|---|
| Stage #1: toluene-4-sulfonic acid With potassium phosphate monohydrate; bis(trichloromethyl) carbonate In dichloromethane at 0 - 5℃; for 0.0833333h; Stage #2: With triethylamine In dichloromethane at 20℃; for 0.333333h; Stage #3: propan-1-ol With trimethylamine hydrochloride In dichloromethane at 20℃; for 0.5h; | 90% |
| Conditions | Yield |
|---|---|
| With iodine; sodium methylate In acetonitrile at 20℃; for 5h; Green chemistry; | 63% |
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-ethane; toluene for 24h; Heating; | 52% |
| In 1,2-dichloro-ethane for 24h; Product distribution; Heating; investigate effect of solvent and reaction time; | 52% |
| Conditions | Yield |
|---|---|
| With 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate; trifluoroacetic acid; copper(ll) bromide In dichloromethane at 20℃; for 12h; | 41% |
| Conditions | Yield |
|---|---|
| In toluene for 9h; Heating; | 39% |
| In toluene for 9h; Product distribution; Heating; investigate effect of solvent and reaction time; | 39% |
| Conditions | Yield |
|---|---|
| at 117℃; unter Durchleiten von Luft; |
- 1789-95-3
dipropyl propylphosphonate
- 80-48-8
methyl p-toluene sulfonate
A
- 18755-43-6
propanephosphonic acid dimethyl ester
B
- 18755-44-7
Methyl propyl propylphosphonate
C
- 599-91-7
propyl tosylate
| Conditions | Yield |
|---|---|
| at 130 - 140℃; for 3.5h; |
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Chemistry
IUPAC Name: Propyl 4-Methylbenzenesulfonate
Canonical SMILES: CCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI: InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKey: JTTWNTXHFYNETH-UHFFFAOYSA-N
Molecular Weight: 214.28136 [g/mol]
Molecular Formula: C10H14O3S
XLogP3: 2.3
H-Bond Donor: 0
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 214.066365
MonoIsotopic Mass: 214.066365
Topological Polar Surface Area: 43.4
Heavy Atom Count: 14
Complexity: 245
EINECS: 209-978-5
refractive index: 1.5065-1.5085
Index of Refraction: 1.509
Molar Refractivity: 55.82 cm3
Molar Volume: 186.8 cm3
Surface Tension: 37.3 dyne/cm
Density: 1.146 g/cm3
Flash Point: 147.8 °C
Enthalpy of Vaporization: 54.01 kJ/mol
Boiling Point: 320.8 °C at 760 mmHg
Vapour Pressure: 0.000583 mmHg at 25 °C
Appearance of Propyl p-toluenesulfonate (CAS NO.599-91-7): clear light yellow liquid
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 36/37/38-22
R36/37/38:Irritating to eyes, respiratory system and skin.
R22:Harmful if swallowed.
Safety Statements of Propyl p-toluenesulfonate (CAS NO.599-91-7): 37/39-26
S37/39:Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Specification
Propyl p-toluenesulfonate (CAS NO.599-91-7), its Synonyms are Benzenesulfonic acid, 4-methyl-, propyl ester ; Propyl tosylate ; p-Toluenesulfonic acid, propyl ester ; Propyl toluene-4-sulphonate .