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CAS No.: | 2396-68-1 |
---|---|
Name: | 4-tert-Butylthiophenol |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C10H14S |
Molecular Weight: | 166.287 |
Synonyms: | Benzenethiol,p-tert-butyl- (6CI,7CI,8CI);4-(1,1-Dimethylethyl)benzenethiol;4-tert-Butylbenzenethiol;NSC 229514;NSC 26804;NSC57807;p-tert-Butylbenzenethiol;p-tert-Butylphenyl mercaptan;p-tert-Butylphenylthiol;p-tert-Butylthiophenol;Benzenethiol,4-(1,1-dimethylethyl)-; |
EINECS: | 219-255-6 |
Density: | 0.985 g/cm3 |
Melting Point: | -11 °C |
Boiling Point: | 230.5 ºC at 760 mmHg |
Flash Point: | 96.9 ºC |
Solubility: | Insoluble in water. |
Appearance: | clear colorless liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 38.80000 |
LogP: | 3.27280 |
Conditions | Yield |
---|---|
With hydrogen; rhodium hydrido (PEt3)3 complex In toluene for 0.5h; Heating; | 98% |
4-tert-butylbenzenesulfonyl chloride
4-t-butylbenzenethiol
Conditions | Yield |
---|---|
With hydrogenchloride; chlorosulfonic acid; sodium sulfide; iron; triphenylphosphine In water at 200℃; for 4h; Solvent; Reagent/catalyst; Temperature; | 93.7% |
With sulfuric acid; zinc for 3.5h; Heating; | 85% |
With sulfuric acid; water; zinc for 5h; Reflux; Cooling with ice; | 85% |
Conditions | Yield |
---|---|
In toluene | 68% |
With boron trifluoride at 80℃; for 6h; |
Conditions | Yield |
---|---|
In toluene | 65% |
4-tert-butylbenzenesulfonyl chloride
A
bis(4-tert-butylphenyl)disulfide
B
4-t-butylbenzenethiol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride; diethyl ether |
Conditions | Yield |
---|---|
With boron trifluoride |
tert-butylbenzene
4-t-butylbenzenethiol
Conditions | Yield |
---|---|
Multistep reaction; | |
Multi-step reaction with 2 steps 1: ClSO3H 2: (reduction) View Scheme |
4-(tert-butyl)-1-phenyl N,N-dimethylthiocarbamate
4-t-butylbenzenethiol
Conditions | Yield |
---|---|
With sodium hydroxide In methanol |
4-t-butylbenzenethiol
Conditions | Yield |
---|---|
With hydrogenchloride; tin |
tert-butylbenzene
4-t-butylbenzenethiol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 107.5 g / chlorsulfonic acid / CHCl3 / 1 h / -5 - 20 °C 2: 69 percent / Zn, H2SO4 / H2O / 1.) 0 deg C, 1 h, 2.) reflux, 6 h View Scheme |
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IUPAC Name: 4-tert-Butylbenzenethiol
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S
InChI: InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChIKey: GNXBFFHXJDZGEK-UHFFFAOYSA-N
Molecular Weight: 166.28316 [g/mol]
Molecular Formula: C10H14S
XLogP3: 3.8
EINECS: 219-255-6
Sensitive: Air Sensitive
Appearance: clear colorless liquid
Melting Point: -11 °C
Index of Refraction: 1.538
Molar Refractivity: 52.81 cm3
Molar Volume: 168.7 cm3
Surface Tension: 32.8 dyne/cm
Density: 0.985 g/cm3
Flash Point: 96.9 °C
Enthalpy of Vaporization: 44.82 kJ/mol
Boiling Point: 230.5 °C at 760 mmHg
Vapour Pressure: 0.0992 mmHg at 25 °C
Product Categories of 4-tert-Butylthiophenol (CAS NO.2396-68-1): Phenol & Thiophenol & Mercaptan; Phenoles and thiophenoles
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00454, |
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: DC1025000
Hazard Note of 4-tert-Butylthiophenol (CAS NO.2396-68-1): Harmful/Irritant
4-tert-Butylthiophenol (CAS NO.2396-68-1), its Synonyms are 4-tert-Butylbenzenethiol ; Benzenethiol, 4-(1,1-dimethylethyl)- ; Benzenethiol, 4-(1,1-dimethylethyl)- (9CI) ; Benzenethiol, p-tert-butyl- ; p-tert-Butylbenzenethiol ; p-tert-Butylphenyl mercaptan ; p-tert-Butylthiophenol .