4-Bromobenzyl mercaptan

Base Information

• Chemical Name: 4-Bromobenzyl mercaptan
• CAS No.: 19552-10-4
• Molecular Formula: C7H7BrS
• Molecular Weight: 203.103
• Hs Code.: 2930909090
• European Community (EC) Number: 674-546-9
• NSC Number: 114661
• DSSTox Substance ID: DTXSID90297189
• Nikkaji Number: J979.030F
• Wikidata: Q72451940
• Mol file: 19552-10-4.mol

Synonyms:4-Bromobenzyl mercaptan;19552-10-4;(4-Bromophenyl)methanethiol;4-bromobenzylmercaptan;NSC114661;4-Bromo-a-toluenethiol;SCHEMBL374827;4-Bromobenzyl mercaptan, 97%;DTXSID90297189;CUCKXDPCCYHFMQ-UHFFFAOYSA-N;MFCD03701566;AKOS000195706;NSC-114661;PS-11937;FT-0637878;EN300-16495;J-012666;J-514810

Chemical Property of 4-Bromobenzyl mercaptan

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 0.0157mmHg at 25°C
• Melting Point: 27-31 °C(lit.)
• Refractive Index: 1.603
• Boiling Point: 264.662 °C at 760 mmHg
• PKA: 9.32±0.10(Predicted)
• Flash Point: 113.864 °C
• PSA: 38.80000
• Density: 1.494 g/cm³
• LogP: 2.87890
• Sensitive.: Air Sensitive
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 201.94518
• Heavy Atom Count: 9
• Complexity: 77

Purity/Quality:

97% ^*data from raw suppliers

(4-Bromophenyl)methanethiol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1CS)Br
• Uses: 4-Bromobenzyl mercaptan may be used to synthesize 4-bromotoluene via desulfurization with molybdenum hexacarbonyl [Mo(CO)6] in tetrahydrofuran.

Technology Process of 4-Bromobenzyl mercaptan

There total 16 articles about 4-Bromobenzyl mercaptan 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: 99.0%

1-bromomethyl-4-bromobenzene (589-15-1) → 4-bromobenzyl mercaptan (19552-10-4)

Guidance literature:

1-bromomethyl-4-bromobenzene; With potassium carbonate; tiolacetic acid; In methanol; at 20 ℃; for 0.5h;

With potassium carbonate; In methanol; at 20 ℃; for 0.5h;

DOI:10.1016/j.tetlet.2006.09.093

Reference yield: 83.0%

thioacetic acid S-(4-bromo-benzyl)ester (351003-15-1) → 4-bromobenzyl mercaptan (19552-10-4)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1016/j.bmc.2004.01.002

Reference yield: 83.0%

4-bromobenzenemethanol (873-75-6) → 4-bromobenzyl mercaptan (19552-10-4)

Guidance literature:

4-bromobenzenemethanol; With N-Bromosuccinimide; triphenylphosphine; In acetone; at -10 - 25 ℃;

With polymer supported hydrosulfide resin; In acetone; at 25 ℃; for 0.166667h;

upstream raw materials:

thiourea

1-bromomethyl-4-bromobenzene

S-(4-bromo-benzyl)-isothiourea

4-bromobenzyl carbamimidothioate monohydrobromide

Downstream raw materials:

5-(4-bromobenzylthiomethyl)-6-ethoxycarbonyluracil

-benzyl-disulfid

1-(4-Bromo-benzylsulfanyl)-1-chloro-propan-2-one

5-({[(4-bromophenyl)methyl]thio}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one