HuagongsheHuagongshe Chemistry Print Report · For research reference only
4,4,4-Trifluorobutanoic acid
4,4,4-TRIFLUOROBUTANOIC ACID · RARECHEM AL BO 0992 · 4,4-Trifluorobutyric acid · 4,4,4-TRIFLUOROBUTYRIC ACID · 4,4,4-Trifluorobutyricacid,97% · butanoic acid, 4,4,4-trifluoro- · 4,4,4-Trifluorobutyric acid 97% · 4,4,4-Trifluorobutanoic acid 97%
Identifiers & Physical Properties
| CAS No. | 406-93-9 |
|---|---|
| Molecular formula | C4H5F3O2 |
| Average molar mass | 142.08 g/mol |
| Monoisotopic mass | 142.02416406 g/mol |
| SMILES | O=C(O)CCC(F)(F)F |
| InChIKey | WTUCTMYLCMVYEX-UHFFFAOYSA-N |
| PubChem CID | 2777085 |
| EC No. | 670-541-0 |
| DTXSID | DTXSID30380367 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 2 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 107 |
| Melting point | 25-31 °C |
| Boiling point | 166-167°C |
| Density | >1.0 |
| Refractive index | n20/D 1.351 |
| Flash point | 166-167°C |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | pK1:4.16 (25°C) |
| Physical state | powder to lump |
| Color | White to Almost white |
| Solubility | Soluble in water. |
| InChI | InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9) |
| InChIKey | WTUCTMYLCMVYEX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCC(F)(F)F |
| CAS DataBase Reference | 406-93-9(CAS DataBase Reference) |
| UNSPSC Code | 12352106 |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P280-P305+P351+P338-P310 |
| Hazard symbols | C,Xi |
| Risk statements (R) | 34-36 |
| Safety statements (S) | 26-36/37/39-45-20 |
| UN transport number | 3265 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Corrosive |
| Hazard class | 8Skin Corr. 1B |
| Packing group | II |
| Customs code | 29159000 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Limited quantities | 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Water hazard class (WGK) | 3 |
| UN transport number | 3265 |
| Customs code | 29159000 |
| Risk statements (R) | 34-36 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C,Xi |
| hazard_note | Corrosive |
| Safety statements (S) | 26-36/37/39-45-20 |
| Hazard class | 8Skin Corr. 1B |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Packing group | II |
| GHS hazard statements | H314 |
| Limited quantities | 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P280-P305+P351+P338-P310 |
Applications & Uses
Uses
4,4,4-Trifluorobutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.