3-(trifluoromethylthio)benzoic acid (CAS 946-65-6) — formula C8H5F3O2S, molecular weight 222.19; category organic chemicals.
| CAS Number | 946-65-6 |
|---|---|
| Molecular Formula | C8H5F3O2S |
| Molecular Weight | 222.19 |
| LogP | 3.2 |
| Category | Organic Chemicals |
3-(trifluoromethylthio)benzoic acid is a carbon-based organic compound with CAS registry number 946-65-6 and molecular formula C8H5F3O2S (molecular weight 222.19), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 946-65-6
Its molecular formula C8H5F3O2S comprises 8 C, 5 H, 3 F, 2 O, 1 S atoms.
Also known as: 3-(trifluoromethylthio)benzoic acid · 3-(三氟甲硫基)苯甲酸
Category: organic chemicals
The CAS registry number of 3-(trifluoromethylthio)benzoic acid is 946-65-6.
Molecular formula C8H5F3O2S, molecular weight 222.19.
It is also registered under: 3-(trifluoromethylthio)benzoic acid, 3-(三氟甲硫基)苯甲酸.
Category: Organic Chemicals.
Independent reference data for 3-(trifluoromethylthio)benzoic acid (CAS 946-65-6), compiled from public chemistry databases.
| CAS Registry Number | 946-65-6 |
|---|---|
| PubChem CID | 688330 |
| Molecular formula | C8H5F3O2S |
| IUPAC name | 3-(trifluoromethylsulfanyl)benzoic acid |
| UNII (FDA) | ST50825727 |
| Molecular Weight | 222.19 |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 221.99623506 |
| Monoisotopic Mass | 221.99623506 |
| Topological Polar Surface Area | 62.6 |
| Heavy Atom Count | 14 |
| Ionization Efficiency | 1.28 |
|---|---|
| Ionization Efficiency | 10.5 |
| Ionization Efficiency | MeCN (80%) |
3-(Trifluoromethylthio)benzoic acid; 946-65-6; DTXSID20350877; RefChem:276084; DTXCID60301944; 623-060-5; 3-((Trifluoromethyl)thio)benzoic acid; 3-[(trifluoromethyl)sulfanyl]benzoic acid; 3-(trifluoromethylsulfanyl)benzoic Acid; MFCD00236337; 3-[(Trifluoromethyl)sulphanyl]benzoic acid; 3-Trifluoromethylsulfanyl-benzoic acid; Benzoic acid, 3-[(trifluoromethyl)thio]-; rarechem al bo 0859; SCHEMBL879988; CHEMBL303005
| Reported hazard statements | H315 (100%), H319 (100%), H335 (100%) |
|---|
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
3-(trifluoromethylthio)benzoic acid · CAS 946-65-6 · C8H5F3O2S. UNII ST50825727. Ionization Efficiency: 1.28; Ionization Efficiency: 10.5; Ionization Efficiency: MeCN (80%).
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 3-(三氟甲硫基)苯甲酸