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Cas Database |
| Name |
4-tert-Butylthiophenol |
EINECS | 219-255-6 |
| CAS No. | 2396-68-1 | Density | 0.985 g/cm3 |
| PSA | 38.80000 | LogP | 3.27280 |
| Solubility | Insoluble in water. | Melting Point |
-11 °C |
| Formula | C10H14S | Boiling Point | 230.5 ºC at 760 mmHg |
| Molecular Weight | 166.287 | Flash Point | 96.9 ºC |
| Transport Information | N/A | Appearance | clear colorless liquid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| 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)-; |
Article Data | 23 |
4-tert-Butylthiophenol Synthetic route
| Conditions | Yield |
|---|---|
| With hydrogen; rhodium hydrido (PEt3)3 complex In toluene for 0.5h; Heating; | 98% |
- 15084-51-2
4-tert-butylbenzenesulfonyl chloride
- 2396-68-1
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% |
- 15084-51-2
4-tert-butylbenzenesulfonyl chloride
A
- 7605-48-3
bis(4-tert-butylphenyl)disulfide
B
- 2396-68-1
4-t-butylbenzenethiol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; diethyl ether |
| Conditions | Yield |
|---|---|
| With boron trifluoride |
- 253185-03-4, 253185-04-5
tert-butylbenzene
- 2396-68-1
4-t-butylbenzenethiol
| Conditions | Yield |
|---|---|
| Multistep reaction; | |
| Multi-step reaction with 2 steps 1: ClSO3H 2: (reduction) View Scheme |
- 13511-96-1
4-(tert-butyl)-1-phenyl N,N-dimethylthiocarbamate
- 2396-68-1
4-t-butylbenzenethiol
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol |
- 2396-68-1
4-t-butylbenzenethiol
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin |
- 253185-03-4, 253185-04-5
tert-butylbenzene
- 2396-68-1
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 |
4-tert-Butylthiophenol Chemical Properties
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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
4-tert-Butylthiophenol Toxicity Data With Reference
| 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, |
4-tert-Butylthiophenol Safety Profile
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 Specification
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 .
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