5-tert-Butyl-2-methylbenzenethiol

Base Information

• Chemical Name: 5-tert-Butyl-2-methylbenzenethiol
• CAS No.: 7340-90-1
• Molecular Formula: C11H15S-
• Molecular Weight: 180.314
• Hs Code.: 2930909090
• European Community (EC) Number: 438-520-9,615-977-4
• DSSTox Substance ID: DTXSID80344434
• Nikkaji Number: J180.534G
• Wikidata: Q82116320
• Mol file: 7340-90-1.mol

Synonyms:7340-90-1;5-tert-Butyl-2-methylbenzenethiol;5-tert-Butyl-2-methylthiophenol;Benzenethiol, 5-(1,1-dimethylethyl)-2-methyl-;5-tert-butyl-2-methylbenzene-1-thiol;4-tert-Butyl-2-mercaptotoluene;5-tert-Butyl-o-thiocresol;SCHEMBL20331;ZSBNXOIAJFVXMP-UHFFFAOYSA-;DTXSID80344434;2-Methyl-5-tert-butyl thiophenol;2-Methyl-5-tert-butylbenzenethiol;2-Methyl-5-tert.-butyl-thiophenol;MFCD00142942;AKOS005255071;B1691;CS-0239345;FT-0612991;EN300-21027;2-Methyl-5-tert-butylthiophenol, 93%, remainder isomer;METHYL2-N-BOC-2-AMINOMETHYL-3-(4-CHLORO-PHENYL)-PROPIONATE

Chemical Property of 5-tert-Butyl-2-methylbenzenethiol

Chemical Property:

• Vapor Pressure: 0.0387mmHg at 25°C
• Melting Point: -10oC
• Refractive Index: 1.5470
• Boiling Point: 248.2°Cat760mmHg
• PKA: 6.93±0.48(Predicted)
• Flash Point: 95.8°C
• PSA: 38.80000
• Density: 0.974g/cm³
• LogP: 3.58120
• Sensitive.: Air Sensitive
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 180.09727168
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

99.9% ^*data from raw suppliers

5-?tert-?Butyl-?2-?methylbenzenethiol ^*data from reagent suppliers

Safty Information:

• Statements: 36/38-51/53
• Safety Statements: 26-37/39-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(C)(C)C)S
• Uses: 5-?tert-?Butyl-?2-?methylbenzenethiol is used to synthesize biotinylated tetra β(1→5) galactofuranoside for in vitro aspergillosis diagnosis.

Technology Process of 5-tert-Butyl-2-methylbenzenethiol

There total 1 articles about 5-tert-Butyl-2-methylbenzenethiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

1,2-bis(5-(tert-butyl)-2-methylphenyl)disulfane (34493-12-4) → 2-methyl-5-tert-butylthiophenol (7340-90-1)

Guidance literature:

With sodium tetrahydroborate;

DOI:10.1021/jo0013148

Reference yield: 97.0%

1,2,3,5,6-penta-O-benzoyl-D-galactofuranose (138811-45-7) + 2-methyl-5-tert-butylthiophenol (7340-90-1) → (2-methyl-5-tert-butylphenyl) 2,3,5,6-tetra-O-benzoyl-1-thio-β-D-galactofuranoside (1269500-75-5)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane; at 0 - 20 ℃; for 1.5h; Inert atmosphere;

DOI:10.1016/j.bmc.2010.10.062

Reference yield: 93.0%

2-methyl-5-tert-butylthiophenol (7340-90-1) + per-O-acetyl-α-D-mannopyranose (4163-65-9) → (2-methyl-5-tert-butylphenyl) 2,3,4,6-tetra-O-acetyl-1-thia-α-D-mannopyranoside (1379519-57-9)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane; at -78 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.tet.2013.04.094

upstream raw materials:

1,2-bis(5-(tert-butyl)-2-methylphenyl)disulfane

Downstream raw materials:

2-Methyl-5-t-butylbenzolsulfosaeure

1,2-bis(5-(tert-butyl)-2-methylphenyl)disulfane

C₇₇H₈₃N₃O₃₂S

(2-methyl-5-tert-butylphenyl) 2-O-acetyl-3,4,6-tri-O-benzyl-1-thio-β-D-glucopyranoside

Refernces