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118-72-9

Basic Information
CAS No.: 118-72-9
Name: 2,6-DIMETHYLTHIOPHENOL
Article Data: 17
Molecular Structure:
Molecular Structure of 118-72-9 (2,6-DIMETHYLTHIOPHENOL)
Formula: C8H10S
Molecular Weight: 138.233
Synonyms: 2,6-Xylenethiol(6CI,7CI,8CI);2,6-Dimethylbenzenethiol;2,6-Dimethylphenylthiol;2,6-Xylyl mercaptan;
EINECS: 204-272-3
Density: 1.027 g/cm3
Melting Point: -30°C (estimate)
Boiling Point: 218.2 °C at 760 mmHg
Flash Point: 85.6 °C
Appearance: clear colorless to light yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39-36-7/9
PSA: 38.80000
LogP: 2.59210
Synthetic route

benzyl (2,6-dimethylphenyl) sulfide

118-72-9

2,6-dimethylbenzene-1-thiol

Conditions
ConditionsYield
With bis(cyclopentadienyl)titanium dichloride; dibutylmagnesium In n-heptane; diethylene glycol dimethyl ether at 0℃; for 1h;96%
2905-17-1

bis(2,6-dimethylphenyl)disulfide

118-72-9

2,6-dimethylbenzene-1-thiol

Conditions
ConditionsYield
With indium; ammonium chloride In ethanol for 1h; Reduction; Heating;94%
With magnesium In methanol for 0.583333h; Ambient temperature;90%
With sodium tetrahydroborate; zirconium(IV) chloride In tetrahydrofuran at 35℃; for 0.333333h; Reduction;80%
608-28-6

2,6-dimethyliodobenzene

118-72-9

2,6-dimethylbenzene-1-thiol

Conditions
ConditionsYield
With copper(l) iodide; thiourea; L-proline; sodium t-butanolate In dimethyl sulfoxide at 90℃; for 24h; Inert atmosphere;83%
Multi-step reaction with 2 steps
1: copper(l) iodide; tetra(n-butyl)ammonium hydroxide; sulfur / water / 24 h / 40 °C / Inert atmosphere; Sealed tube
2: hydrogenchloride; zinc / water / Inert atmosphere; Cooling with ice
View Scheme
140-89-6

potassium ethyl xanthogenate

85518-80-5

2,6-Dimethylphenyl diazonium chloride

118-72-9

2,6-dimethylbenzene-1-thiol

Conditions
ConditionsYield
With water Erwaermen des Reaktionsprodukts mit aethanol. KOH;
With water Erwaermen des Reaktionsprodukts mit LiAlH4 in Aether;
87-62-7

2,6-dimethylaniline

118-72-9

2,6-dimethylbenzene-1-thiol

Conditions
ConditionsYield
(i) aq. NaNO2, aq. HCl, (ii) potassium ethylxanthate, (iii) KOEt, EtOH; Multistep reaction;
(i) NaNO2, aq. HCl, (ii) aq. EtOCS2K; Multistep reaction;
Multi-step reaction with 3 steps
1: (i) NaNO2, aq. H2SO4, (ii) /BRN= 3596974/, H2O
2: (i) aq. NaOH, EtOH, (ii) Br2
3: LiAlH4 / diethyl ether
View Scheme
109404-65-1

Bis-<2,6-dimethyl-phenyl>-dithiolcarbonat

118-72-9

2,6-dimethylbenzene-1-thiol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: (i) aq. NaOH, EtOH, (ii) Br2
2: LiAlH4 / diethyl ether
View Scheme
118-72-9

2,6-dimethylbenzene-1-thiol

464885-23-2

N,N’-di(2,6-diisopropylphenyl)-1,6,9,13-tetrabromoterrylene-3,4:11,12-tetracarboxdiimide

919488-85-0

N,N'-bis(2,6-diisopropylphenyl)-1,6,9,14-tetra(2,6-dimethylthiophenoxy)-terrylene-3,4:11,12-tetracarboximide

Conditions
ConditionsYield
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 40℃; for 4h;100%
118-72-9

2,6-dimethylbenzene-1-thiol

C45H62O7Si2

C49H62O5SSi2

Conditions
ConditionsYield
With boron trifluoride diethyl etherate In dichloromethane at -78℃; for 2h;100%
118-72-9

2,6-dimethylbenzene-1-thiol

80-17-1

benzenesufonyl hydrazide

S-(2,6-dimethylphenyl) benzenesulfonothioate

Conditions
ConditionsYield
With tert.-butylhydroperoxide; sodium iodide In acetonitrile at 25℃; for 12h;100%
With tert.-butylhydroperoxide; sodium iodide In acetonitrile at 20℃; for 12h;99%
118-72-9

2,6-dimethylbenzene-1-thiol

2905-17-1

bis(2,6-dimethylphenyl)disulfide

Conditions
ConditionsYield
With oxygen; SiO2-Cl In dichloromethane at 0℃; for 0.166667h;99%
With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione In chloroform at 25℃; for 0.0833333h;99%
With aluminum oxide In neat (no solvent) for 0.5h; Milling; chemoselective reaction;95%
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Chemistry

Molecular Structure of Benzenethiol,2,6-dimethyl- (CAS NO.118-72-9):

IUPAC Name: 2,6-dimethylbenzenethiol 
Empirical Formula: C8H10S
Molecular Weight: 138.23 
EINECS: 204-272-3
Sensitive:: Moisture Sensitive
BRN 1099405
H bond acceptors: 0
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 25.3 Å2
Index of Refraction: 1.568
Molar Refractivity: 44.07 cm3
Molar Volume: 134.5 cm3
Surface Tension: 36.6 dyne/cm
Density: 1.027 g/cm3
Flash Point: 85.6 °C
Enthalpy of Vaporization: 43.61 kJ/mol
Boiling Point: 218.2 °C at 760 mmHg
Vapour Pressure: 0.187 mmHg at 25°C
InChI
InChI=1/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
Smiles
c1(c(cccc1C)C)S

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39-36-7/9 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S36:Wear suitable protective clothing. 
S7:Keep container tightly closed. 
S9:Keep container in a well-ventilated place.
WGK Germany: 2
TSCA: T
HazardClass: Irritant, Stench

Specification

  Benzenethiol,2,6-dimethyl- , with CAS number of 118-72-9, can be called 2,6-Dimethyl-4-thiophenol ; 2,6-Dimethylbenzenethiol ; 2,6-Dimethylphenylthiol . It is a clear colorless to light yellow liquid.