3-(Trifluoromethylthio)benzoic acid - CAS 946-65-6
Catalog: |
BB041450 |
Product Name: |
3-(Trifluoromethylthio)benzoic acid |
CAS: |
946-65-6 |
Synonyms: |
3-(trifluoromethylsulfanyl)benzoic acid |
IUPAC Name: | 3-(trifluoromethylsulfanyl)benzoic acid |
Description: | 3-(Trifluoromethylthio)benzoic acid (CAS# 946-65-6) is a useful research chemical. |
Molecular Weight: | 222.18 |
Molecular Formula: | C8H5F3O2S |
Canonical SMILES: | C1=CC(=CC(=C1)SC(F)(F)F)C(=O)O |
InChI: | InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) |
InChI Key: | IVGAPIVNQABETQ-UHFFFAOYSA-N |
Boiling Point: | 229.5 ℃ at 760 mmHg |
Melting Point: | 71-74 ℃ |
Purity: | 98 % |
Density: | 1.5 g/cm3 |
Appearance: | White powder, crystals, crystalline powder and/or chunks |
Storage: | Sealed in dry, Room Temperature |
MDL: | MFCD00236337 |
LogP: | 2.99670 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2016323612-A1 | Heteroaryl compounds as IRAK inhibitors and uses thereof | 20150918 |
CA-2996316-A1 | Heteroaryl compounds as irak inhibitors and uses thereof | 20150918 |
EP-3350177-A1 | Heteroaryl compounds as irak inhibitors and uses thereof | 20150918 |
JP-2018531920-A | Heteroaryl compounds as IRAK inhibitors and uses thereof | 20150918 |
KR-20180064382-A | Heteroaryl compounds as IRAK inhibitors and uses thereof | 20150918 |
Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 221.99623506 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 221.99623506 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 62.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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