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599-91-7

Basic Information
CAS No.: 599-91-7
Name: PROPYL P-TOLUENESULFONATE
Article Data: 33
Cas Database
Molecular Structure:
Molecular Structure of 599-91-7 (PROPYL P-TOLUENESULFONATE)
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
Synthetic route
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
ConditionsYield
In chloroform-d1 at 20℃; for 1h;A n/a
B 98%
71-23-8

propan-1-ol

98-59-9

p-toluenesulfonyl chloride

599-91-7

propyl tosylate

Conditions
ConditionsYield
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%
71-23-8

propan-1-ol

104-15-4

toluene-4-sulfonic acid

599-91-7

propyl tosylate

Conditions
ConditionsYield
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%
71-23-8

propan-1-ol

824-79-3

sodium 4-methylbenzenesulfinate

599-91-7

propyl tosylate

Conditions
ConditionsYield
With iodine; sodium methylate In acetonitrile at 20℃; for 5h; Green chemistry;63%
923-99-9

tri-n-propyl phosphite

104-15-4

toluene-4-sulfonic acid

599-91-7

propyl tosylate

Conditions
ConditionsYield
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%
71-23-8

propan-1-ol

459-44-9

4-methylbenzenediazonium tetrafluoroborate

599-91-7

propyl tosylate

Conditions
ConditionsYield
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%
513-08-6

phosphoric acid tripropyl ester

104-15-4

toluene-4-sulfonic acid

599-91-7

propyl tosylate

Conditions
ConditionsYield
In toluene for 9h; Heating;39%
In toluene for 9h; Product distribution; Heating; investigate effect of solvent and reaction time;39%
71-23-8

propan-1-ol

98-59-9

p-toluenesulfonyl chloride

A

111-43-3

Dipropyl ether

B

599-91-7

propyl tosylate

Conditions
ConditionsYield
at 117℃; unter Durchleiten von Luft;
111-43-3

Dipropyl ether

26908-82-7

acetyl p-toluenesulfonate

599-91-7

propyl tosylate

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
ConditionsYield
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: HarmfulXn
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 .