4-(Phenylthio)benzenemethanol
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4-(Phenylthio)benzenemethanol
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CAS No:
6317-56-2
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Formula:
C13H12OS
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Chemical Name:
4-(Phenylthio)benzenemethanol
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Synonyms:
Benzenemethanol,4-(phenylthio)-;4-(Phenylthio)benzenemethanol;NSC 43060;4-(Phenylthio)benzyl alcohol;[4-(Phenylsulfanyl)phenyl]methanol
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CAS No:
4-(Phenylthio)benzenemethanol Basic Attributes
216.298
216.30
228-658-6
TMD9BW7WU5
43060
DTXSID10212511
2930909090
Characteristics
45.5
3.1
Pale beige solid
1.2±0.1 g/cm3
49-51 °C
390.2°C at 760 mmHg
189.6±21.9 °C
1.659
-20ºC Freezer
Safety Information
|Warning|H302 (100%): 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 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-(Phenylthio)benzenemethanol Use and Manufacturing
4-Phenylhydrazinobenzaldehyde and methanol were poured into reaction flasks, sodium borohydride was added in portions under stirring, and the mixture was exothermically heated to naturally rise to 55 °C. Thin layer detection (hexane:ethyl acetate=10:1) To the end of the reaction, the reaction took about 1 hour. Hydrochloric acid was added dropwise to adjust pΗ=6, filtered, and the filtrate was concentrated to dryness under reduced pressure (pressure 1330 Pa, temperature 45 °C). Methanol was recovered to obtain a viscous residue. An appropriate amount of dichloromethane was added and the mixture was washed with water to neutrality and anhydrous sulfuric acid. The magnesium was dried, filtered, and the filtrate was concentrated under reduced pressure (pressure 1720 Pa, temperature 25 °C) and dichloromethane was recovered and cooled to room temperature to give a slightly yellow solid.527 g of 4-phenylmercaptobenzaldehyde and 2965 ml of methanol were placed in a 5000 mL reaction flask at room temperature (25 ° C.), 29.65 g of sodium borohydride was added in three portions, the temperature was raised to 48 ° C. with stirring, and the reaction was carried out for about 1 hour. Alkane: ethyl acetate = 10: 1) to the end of the reaction, hydrochloric acid was added dropwise to adjust pH = 6, concentrated under reduced pressure (pressure 1330Pa, temperature 45 ) to dryness, and methanol was recovered. The residue was viscous, add dichloromethane 2200ml, washed with water until neutral, dried over anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure (pressure 1720Pa, temperature 25 ) to dryness, methylene chloride recovery, pale yellow crystals 518.7 g of a powder, yield 97.3percent, HPLC purity: 99.56percent.
An impurity of Fenticonazole nitrate (F279250), a new potent antimycotic compound.
Computed Properties
Molecular Weight:216.30
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:216.06088618
Monoisotopic Mass:216.06088618
Topological Polar Surface Area:45.5
Heavy Atom Count:15
Complexity:169
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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