5-Fluoro-2-mercaptobenzoic acid

Base Information

• Chemical Name: 5-Fluoro-2-mercaptobenzoic acid
• CAS No.: 120121-07-5
• Molecular Formula: C7H5 F O2 S
• Molecular Weight: 172.18
• Hs Code.: 2930909090
• European Community (EC) Number: 622-490-0
• DSSTox Substance ID: DTXSID40382615
• Wikidata: Q82173971
• Mol file: 120121-07-5.mol

Synonyms:5-Fluoro-2-mercaptobenzoic acid;120121-07-5;5-fluoro-2-sulfanylbenzoic acid;5-Fluoro-2-thiobenzoic acid;Benzoic acid, 5-fluoro-2-mercapto-;5-fluorothiosalicylic Acid;SCHEMBL1424485;DTXSID40382615;5-Fluoro-2-mercapto-benzoic acid;WSOZOINWBSJTER-UHFFFAOYSA-N;MFCD02683508;AKOS009157961;5-Fluoro-2-mercaptobenzoic acid, 96%;FT-0692726;EN300-134812;A804436;J-004263

Chemical Property of 5-Fluoro-2-mercaptobenzoic acid

Chemical Property:

• Vapor Pressure: 0.000754mmHg at 25°C
• Melting Point: 137-142 °C(lit.)
• Refractive Index: 1.613
• Boiling Point: 294.1°Cat760mmHg
• Flash Point: 131.7°C
• PSA: 76.10000
• Density: 1.449g/cm³
• LogP: 1.81260
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 171.99942873
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Fluoro-2-mercaptobenzoic acid 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)C(=O)O)S

Technology Process of 5-Fluoro-2-mercaptobenzoic acid

There total 5 articles about 5-Fluoro-2-mercaptobenzoic acid 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: 50.0%

2-amino-5-fluorobenzoic acid (446-08-2) → 5-fluoro-2-mercapto-benzoic acid (120121-07-5)

Guidance literature:

2-amino-5-fluorobenzoic acid; With hydrogenchloride; sodium nitrite; In water; at 5 ℃; for 0.5h;

With sodium disulfide; In water; at 20 ℃; for 2h; Further stages;

DOI:10.1021/acs.jmedchem.9b00654

Reference yield:

C11H12FNO3S → 5-fluoro-2-mercapto-benzoic acid (120121-07-5)

Guidance literature:

at 215 ℃; for 5.5h; Inert atmosphere;

DOI:10.1021/jacs.0c05069

Reference yield:

C10H9FO3S2 → 5-fluoro-2-mercapto-benzoic acid (120121-07-5)

Guidance literature:

With hydrogenchloride; sodium dithionite; sodium hydroxide; In water;

DOI:10.1021/acs.jmedchem.5b00910

upstream raw materials:

2-amino-5-fluorobenzoic acid

2,5-difluorobenzonitrile

Downstream raw materials:

2-((2-carboxy-4-fluorophenyl)thio)-5-nitrobenzoic acid

(3-amino-2-(4-fluoro-2-(hydroxymethyl)phenylthio)phenyl)methanol

(2-fluorodibenzo[b,d]thiophene-4,6-diyl)dimethanol

Refernces

• 1、 Booker-Milburn, Kevin,Elliott, Luke D.,George, Michael W.,Kayal, Surajit. "Rational design of triplet sensitizers for the transfer of excited state photochemistry from UV to visible". supporting information. p. 14947 - 14956. Retrieved 2020/10/13.
• 2、 Wu, Ren-Jun,Zhou, Kai-Xuan,Yang, Haijin,Song, Guo-Qing,Li, Yong-Hong,Fu, Jia-Xin,Zhang, Xiao,Yu, Shu-Jing,Wang, Li-Zhong,Xiong, Li-Xia,Niu, Cong-Wei,Song, Fu-Hang,Yang, Haitao,Wang, Jian-Guo. "Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives". . p. 472 - 484. Retrieved 2019/02/24.