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Butyl p-toluenesulfonate

Butyl p-toluenesulfonate structure

CAS No:
778-28-9
Formula:
C11H16O3S
Chemical Name:
Butyl p-toluenesulfonate
Synonyms:
Benzenesulfonic acid,4-methyl-,butyl ester;p-Toluenesulfonic acid,butyl ester;Butyl p-toluenesulfonate;Butyl p-methylbenzenesulfonate;Butyl 4-toluenesulfonate;n-Butyl tosylate;n-Butyl p-toluenesulfonate;NSC 6190;4-Methylbenzenesulfonic acid butyl ester;Toluene-4-sulfonic acid butyl ester;Butyl 4-methylbenzenesulfonate;Butyl p-tosylate
Categories:
Chemical Reagents > Organic Reagents

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Description

clear light yellow to brownish liquid

Butyl p-toluenesulfonate Basic Attributes

Molecular Weight：

228.31

Exact Mass：

228.31

EC Number：

212-295-5

UNII：

00XW1Q3QO1

NSC Number：

6190

DSSTox ID：

DTXSID8061133

HScode：

29041000

Characteristics

PSA：

51.8

XLogP3：

2.7

Appearance：

Clear light yellow to brownish Liquid

Density：

1.1319 g/cm³ @ Temp: 20 °C

Boiling Point：

170-171 °C @ Press: 10 Torr

Flash Point：

156.6±19.3 °C

Refractive Index：

1.506

Toxicity：

Subcutaneous-rat LD50: 5000 mg/kg; intravenous-mouse LD50: 320 mg/kg

Flammability characteristics：

Thermal decomposition to emit toxic sulfur oxide fumes

Safety Information

hazard class code：

36/37/38-22

safety instructions：

37/39-26

RTECS Number：

XT6400000

Marks：

Storage features：

Warehouse ventilated, low temperature and dry

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (64.41%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 59 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

Butyl p-toluenesulfonate Use and Manufacturing

Methods of Manufacturing

General procedure: RX (2.0 mmol), S (0.064 g, 2.0 mmol) and KOH (0.224 g, 4 mmol) were added a flask containing H2O (0.5 mL). The reaction mixture was stirred at 60C under atmospheric conditions until completion (30 min). Upon completion of the reaction, the mixture was extracted with CH2Cl2 (3 × 5 mL) and the combined organic phase was dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. After, the residue was purified by plate chromatography to afford the corresponding product. Diselenides were synthesized analogously starting from selenium powder.

Manufacturing Info：

Benzenesulfonic acid, 4-methyl-, butyl ester: ACTIVE

Computed Properties

Molecular Weight:228.31
XLogP3:2.7
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:5
Exact Mass:228.08201554
Monoisotopic Mass:228.08201554
Topological Polar Surface Area:51.8
Heavy Atom Count:15
Complexity:258
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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