4-(Bromomethyl)benzenesulfonyl fluoride

Base Information

• Chemical Name: 4-(Bromomethyl)benzenesulfonyl fluoride
• CAS No.: 7612-88-6
• Molecular Formula: C₇H₆BrFO₂S
• Molecular Weight: 253.092
• European Community (EC) Number: 809-755-8
• NSC Number: 212498
• DSSTox Substance ID: DTXSID60226986
• Wikidata: Q83106579
• Mol file: 7612-88-6.mol

Synonyms:4-(Bromomethyl)benzenesulfonyl fluoride;7612-88-6;4-(Bromomethyl)benzene-1-sulfonyl fluoride;4-(bromomethyl)- Benzenesulfonyl fluoride;Benzenesulfonyl fluoride, 4-(bromomethyl)-;NSC212498;p-Toluenesulfonyl fluoride, alpha-bromo-;SCHEMBL7769099;DTXSID60226986;MFCD28098665;AT12032;ES-2173;NSC 212498;NSC-212498;4-(Bromomethyl)benzene-1-sulfonylfluoride;4-(Bromomethyl)benzenesulfonyl fluoride, 97%;EN300-224404;Z1939451181

Chemical Property of 4-(Bromomethyl)benzenesulfonyl fluoride

Chemical Property:

• Vapor Pressure: 0.00423mmHg at 25°C
• Boiling Point: 287.7°Cat760mmHg
• Flash Point: 127.8°C
• Density: 1.691g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 251.92559
• Heavy Atom Count: 12
• Complexity: 226

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CBr)S(=O)(=O)F

Technology Process of 4-(Bromomethyl)benzenesulfonyl fluoride

There total 3 articles about 4-(Bromomethyl)benzenesulfonyl fluoride 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: 93.0%

4-(bromomethyl)benzene-1-sulfonyl chloride (66176-39-4) → 4-(bromomethyl)benzene-1-sulfonyl fluoride (7612-88-6)

Guidance literature:

With potassium hydrogen difluoride; In acetonitrile; at 20 ℃; for 2h;

Reference yield: 81.0%

p-toluenesulfonyl fluoride (455-16-3) → 4-(bromomethyl)benzene-1-sulfonyl fluoride (7612-88-6)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In ethyl acetate; at 100 ℃; for 0.5h; Microwave irradiation;

DOI:10.1021/jm500556a

Reference yield:

p-toluenesulfonyl chloride (98-59-9) → 4-(bromomethyl)benzene-1-sulfonyl fluoride (7612-88-6)

Guidance literature:

Multi-step reaction with 2 steps

1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / benzene / 23 h / Reflux

2: potassium hydrogen difluoride / acetonitrile; water / 20 °C

With N-Bromosuccinimide; potassium hydrogen difluoride; 2,2'-azobis(isobutyronitrile); In water; acetonitrile; benzene;

DOI:10.1039/c8cc06991c

upstream raw materials:

p-toluenesulfonyl fluoride

4-(bromomethyl)benzene-1-sulfonyl chloride

p-toluenesulfonyl chloride

Downstream raw materials:

1-(4-(fluorosulfonyl)benzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid