2-Isopropylbenzenethiol

Base Information

• Chemical Name: 2-Isopropylbenzenethiol
• CAS No.: 6262-87-9
• Molecular Formula: C9H12S
• Molecular Weight: 152.26
• European Community (EC) Number: 625-631-4
• NSC Number: 47204
• DSSTox Substance ID: DTXSID60211670
• Nikkaji Number: J236.705J
• ChEMBL ID: CHEMBL111766
• Mol file: 6262-87-9.mol

Synonyms:2-Isopropylbenzenethiol;6262-87-9;2-Isopropylthiophenol;2-Iso-propylthiophenol;2-propan-2-ylbenzenethiol;Benzenethiol, 2-(1-methylethyl)-;Benzenethiol, o-isopropyl-,;CHEMBL111766;2-isoPropyl Thiophenol;2-(1-Methylethyl)thiophenol;NSC47204;o-isopropylthiophenol;2-Isopropyl-benzenethiol;AI3-15525;2-Isopropylbenzenethiol #;2-(2-mercaptophenyl)propane;SCHEMBL191352;QEDRUXIMTJVXFL-UHFFFAOYSA-;DTXSID60211670;2-(propan-2-yl)benzene-1-thiol;BDBM50409541;NSC 47204;NSC-47204;AKOS015897580;AM10267;AC-20473;AS-31171;CS-0317464;FT-0636046;I0857;2-Isopropylbenzenethiol, technical grade, 90%;EN300-129631;A833898;J-505391;InChI=1/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

Chemical Property of 2-Isopropylbenzenethiol

Chemical Property:

• Appearance/Colour: Colorless to light yellow liquid
• Vapor Pressure: 0.171mmHg at 25°C
• Refractive Index: n20/D 1.5579(lit.)
• Boiling Point: 220 °C at 760 mmHg
• PKA: 6.79±0.43(Predicted)
• Flash Point: 86.1 °C
• PSA: 38.80000
• Density: 1 g/cm³
• LogP: 3.09870
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 152.06597156
• Heavy Atom Count: 10
• Complexity: 98.9

Purity/Quality:

98% ^*data from raw suppliers

2-Isopropylbenzenethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C1=CC=CC=C1S

Technology Process of 2-Isopropylbenzenethiol

There total 7 articles about 2-Isopropylbenzenethiol 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:

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + thiophenol (108-98-5) → diisopropylsulfide (625-80-9) + 2-isopropylbenzenethiol (6262-87-9) + 2-propanethiol (75-33-2)

Guidance literature:

at 180 ℃;

Reference yield:

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + thiophenol (108-98-5) → isopropylthiobenzene (3019-20-3) + 2-isopropylbenzenethiol (6262-87-9)

Guidance literature:

With boron trifluoride; at 80 ℃; for 5h;

DOI:10.1021/jo01072a022

Reference yield:

Isopropylbenzene (98-82-8) → 2-isopropylbenzenethiol (6262-87-9)

Guidance literature:

With chlorosulphuric acid; at 0 ℃; Behandlung des Reaktionsprodukts mit Zink-Pulver und wss. H₂SO₄, anfangs unterhalb 5grad, zuletzt bei Siedetemperatur;

DOI:10.1021/ja01184a081

upstream raw materials:

Isopropylbenzene

propene

phenyl(propyl)sulfide

thiophenol

Downstream raw materials:

3-(2-isopropylphenylthio)propanoic acid

C₂₈H₃₃N₃O₈S

1-isopropyl-2-methylsulfanyl-benzene

diethyl 2-<(2-isopropylphenyl)thio>propane-1,3-dioate

Refernces