HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-(Trifluoromethoxy)benzoic acid
AKOS BBS-00006470 · RARECHEM AL BO 0419 · TIMTEC-BB SBB000455 · uoromethoxy)benzoic Acid · a,a,a-trifluoro-p-anisic acid · P-TRIFLUOROMETHOXYBENZOIC ACID · Anti-Trifluoroxide Benzoic Acids · 4-(TRIFLUOROMETHOXY)BENZOIC ACID
Identifiers & Physical Properties
| CAS No. | 330-12-1 |
|---|---|
| Molecular formula | C8H5F3O3 |
| Average molar mass | 206.12 g/mol |
| Monoisotopic mass | 206.0190785 g/mol |
| SMILES | O=C(O)c1ccc(OC(F)(F)F)cc1 |
| InChIKey | RATSANVPHHXDCT-UHFFFAOYSA-N |
| PubChem CID | 67613 |
| ChEMBL | CHEMBL316498 |
| EC No. | 206-352-3 |
| DTXSID | DTXSID20186633 |
Chemical & Physical Properties
| XLogP | 3.2 |
|---|---|
| Topological polar surface area | 46.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 2 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 206 |
| Melting point | 150-154 °C(lit.) |
| Boiling point | 203°C (rough estimate) |
| Density | 1.4251 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform, Methanol |
| Physical state | Powder |
| pKa (acidity coefficient) | 3.85±0.10(Predicted) |
| Color | White to cream |
| BRN | 977356 |
| InChI | InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) |
| InChIKey | RATSANVPHHXDCT-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(OC(F)(F)F)C=C1 |
| CAS DataBase Reference | 330-12-1(CAS DataBase Reference) |
| NIST Chemistry Reference | 4-(Trifluoromethoxy)benzoic acid(330-12-1) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36-37/39 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29189900 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29189900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36-37/39 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.
General Description
Kinetics of internal acyl migration and hydrolysis of the synthetic β-1-O-acyl-D-glucopyranuronates of 2-, 3-, and 4-(trifluoromethyl)benzoic acids in phosphate buffer was studied.