HuagongsheHuagongshe Chemistry Print Report · For research reference only
o-(Trifluoromethyl)benzaldehyde
OTF-BAD · o-benzaldehyde · AKOS BBS-00003172 · 2-Formylbenzotrifluoride · 2-Trifluormethylbenzaldehyde · o-trifluoromethylformaldehyde · α,α,α-trifluoro-o-tolualdehyde · à,à,à-trifluoro-o-tolualdehyde
Identifiers & Physical Properties
| CAS No. | 447-61-0 |
|---|---|
| Molecular formula | C8H5F3O |
| Average molar mass | 174.12 g/mol |
| Monoisotopic mass | 174.02924944 g/mol |
| SMILES | O=Cc1ccccc1C(F)(F)F |
| InChIKey | ZDVRPKUWYQVVDX-UHFFFAOYSA-N |
| PubChem CID | 123067 |
| ChEMBL | CHEMBL4549081 |
| EC No. | 207-185-9 |
| DTXSID | DTXSID40196279 |
Chemical & Physical Properties
| XLogP | 2.6 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 164 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| Melting point | -40 °C |
| Boiling point | 70-71 °C (16 mmHg) |
| Density | 1.32 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.466(lit.) |
| Flash point | 142 °F |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Soluble in most organic solvents. |
| Physical state | Liquid |
| Specific gravity | 1.320 |
| Color | Clear colorless to slightly yellow |
| Sensitivity | Air Sensitive |
| BRN | 2045512 |
| InChI | 1S/C8H5F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-5H |
| InChIKey | ZDVRPKUWYQVVDX-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1ccccc1C=O |
| LogP (partition coefficient) | 2.67 |
| CAS DataBase Reference | 447-61-0(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzaldehyde, 2-(trifluoromethyl)-(447-61-0) |
| 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) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39-37/39-36 |
| UN transport number | UN 1993 3/PG III |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Packing group | III |
| Customs code | 29124990 |
| Storage class | 10 - Combustible liquids |
| REACH registrations | Inactive |
Safety & Regulations
| GHS classification | WarningH302 (11.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Benzaldehyde, 2-(trifluoromethyl)-Status: Cease Manufacture Update: 09-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6645 |
| Other safety information | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Acute Tox. 4 (11.8%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 1993 3/PG III |
| Customs code | 29124990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36/37/39-37/39-36 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 10 - Combustible liquids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| REACH registrations | Inactive |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
2-(Trifluoromethyl)benzaldehyde has been used in the preparation of ω-(dimethylamino)-alkylethyl-4(-2-(trifluorormethyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates, methyl (E)-2-[2-[(E)-2-(2-trifluoromethylphenyl)vinyl]-phenyl]-3-methoxyacrylate via Wittig-Horner reaction. It is a reagent used as electrophilic component in a wide array of reactions.