HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-(Trifluoromethyl)benzaldehyde
P-TRIFLUOROMETHYLBENZALDEHYDE · PTF-BAD · 4-(TrifL · AKOS BBS-00003257 · LABOTEST-BB LT00616270 · 4-Trifluormethyl-benzaldehyd · 4-(trifluoromethy)benzaldehyd · 4-(TRIFLUOROMETHY)BENZALDEHYDE
Identifiers & Physical Properties
| CAS No. | 455-19-6 |
|---|---|
| Molecular formula | C8H5F3O |
| Average molar mass | 174.12 g/mol |
| Monoisotopic mass | 174.02924944 g/mol |
| SMILES | O=Cc1ccc(C(F)(F)F)cc1 |
| InChIKey | BEOBZEOPTQQELP-UHFFFAOYSA-N |
| PubChem CID | 67996 |
| ChEMBL | CHEMBL4473405 |
| ChEBI | CHEBI:156309 |
| EC No. | 207-240-7 |
| DTXSID | DTXSID0060016 |
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 | 156 |
| Melting point | 1-2°C |
| Boiling point | 66-67 °C13 mm Hg(lit.) |
| Density | 1.275 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.463(lit.) |
| Flash point | 150 °F |
| Storage conditions | Inert atmosphere,2-8°C |
| Solubility | 1.5g/lSoluble in water. 1.5 g/L at 20°C |
| Physical state | Liquid |
| Specific gravity | 1.275 |
| Color | Clear colorless to yellow |
| Sensitivity | Air Sensitive |
| BRN | 1101680 |
| InChI | 1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H |
| InChIKey | BEOBZEOPTQQELP-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(cc1)C(F)(F)F |
| CAS DataBase Reference | 455-19-6(CAS DataBase Reference) |
| NIST Chemistry Reference | p-CF3C6H4CHO(455-19-6) |
| EPA Substance Registry System | Benzaldehyde, 4-(trifluoromethyl)- (455-19-6) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319 |
| GHS precautionary statements | P264-P270-P280-P301+P312-P302+P352-P305+P351+P338 |
| 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 |
| Water hazard class (WGK) | 3 |
| F | 10-23 |
| Hazard Note | Irritant |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANT, AIR SENSITIVEAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
| Customs code | 29130000 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| GHS classification | WarningH302 (16.4%): 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 55 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | 4-(Trifluoromethyl)-benzaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (16.4%) |
| F | 10-23 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29130000 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36 |
| Hazard class | IRRITANT, AIR SENSITIVEAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H302-H315-H319 |
| GHS precautionary statements | P264-P270-P280-P301+P312-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
4-(Trifluoromethyl)benzaldehyde is a reactant that has been used in the preparation of N,N''-(Arylmethylene)bisamides with cytotoxic activity as anti cancer agents.