4-(tert-Butyl)benzyl mercaptan
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4-(tert-Butyl)benzyl mercaptan
structure -
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CAS No:
49543-63-7
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Formula:
C11H16S
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Chemical Name:
4-(tert-Butyl)benzyl mercaptan
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Synonyms:
4-TERT-BUTYLBENZYL MERCAPTAN;[4-(TERT-BUTYL)PHENYL]METHANETHIOL;4-tert-Butylbenzylmercaptane;4-(1,1-DIMETHYLETHYL)BENZENEMETHANETHIOL;P-TERT-BUTYLBENZYL THIOL;4-tert-Butylbenzylthiol;4-tert-Butylbenzenemethanethiol;tert-Butylbenzyl Mercapt
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CAS No:
Safety Information
UN 3334
3
36/37/38
26-36
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-(tert-Butyl)benzyl mercaptan Use and Manufacturing
The preparation method is to add 18.3g (0.1mol) of p-tert-butylbenzyl chloride, 100g of toluene, 0.5g of tetrabutylammonium bromide and 1.8g (0.03mol) of acetic acid into a four-necked reaction flask with a capacity of 300mL. After the temperature was raised to 50°C, 31.7 g (0.13 mol) of a 23% sodium hydrosulfide aqueous solution was added dropwise with stirring. After 30 minutes of dropping, continue to stir and react for 30 minutes at 50°C, cool to room temperature, separate layers after standing, wash the toluene layer with water, evaporate the toluene, and concentrate to obtain a pale yellow liquid p-tert-butyl Benzyl mercaptan is 18.0 g, the purity is 93%, and the synthesis yield is 92%. If it is rectified again to collect the fraction with a boiling range of 90-92°C/532Pa, the purity of p-tert-butylbenzyl mercaptan can reach 99%. The pure product of p-tert-butylbenzyl mercaptan is a colorless and transparent liquid with a mercaptan odor and is miscible with most organic solvents. The industrial product content is 95%.
P-tert-butylbenzyl mercaptan is an intermediate for the synthesis of acaricide pyridaben.
Computed Properties
Molecular Weight:180.31
XLogP3:3.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:180.09727168
Monoisotopic Mass:180.09727168
Topological Polar Surface Area:1
Heavy Atom Count:12
Complexity:126
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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