HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-(4-Fluorophenyl)acetic acid
2-(4-FLUOROPHENYL)ACETIC ACID · P-FLUOROPHENYLACETIC ACID · Benzeneacetic acid, 4-fluoro- · NSC 402 · Ba 2821 · RARECHEM AL BO 0131 · 4-Fluorophenylacetic · Of the acid fluoride
Identifiers & Physical Properties
| CAS No. | 405-50-5 |
|---|---|
| Molecular formula | C8H7FO2 |
| Average molar mass | 154.14 g/mol |
| Monoisotopic mass | 154.04300768 g/mol |
| SMILES | O=C(O)Cc1ccc(F)cc1 |
| InChIKey | MGKPFALCNDRSQD-UHFFFAOYSA-N |
| PubChem CID | 9837 |
| EC No. | 206-972-4 |
| DTXSID | DTXSID0059956 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 139 |
| Drugs | Pharmaceuticals -> Metabolite of Pipamperone |
| LogP (partition coefficient) | 1.6 |
| Melting point | 81-83 °C (lit.) |
| Boiling point | 164°C (2.25 torr) |
| Density | 1.1850 (estimate) |
| Flash point | >100°C |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | pK1:4.25 (25°C) |
| Physical state | Shiny Crystalline Powder or Flakes |
| Color | White |
| Solubility | Insoluble in water. |
| Merck | 14,4177 |
| BRN | 972145 |
| InChI | InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | MGKPFALCNDRSQD-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=C(F)C=C1 |
| CAS DataBase Reference | 405-50-5(CAS DataBase Reference) |
| FDA UNII | S5YJV7CAZ1 |
| NIST Chemistry Reference | Benzeneacetic acid, 4-fluoro-(405-50-5) |
| EPA Substance Registry System | Benzeneacetic acid, 4-fluoro- (405-50-5) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 38-36/37/38 |
| Safety statements (S) | 22-24/25-36/37/39-27-26 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANT |
| Customs code | 29163900 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.WarningH315 (98%): Causes skin irritation [Warning Skin corrosion/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 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Benzeneacetic acid, 4-fluoro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (98%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29163900 |
| Risk statements (R) | 38-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 22-24/25-36/37/39-27-26 |
| Hazard class | IRRITANT |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338 |
Applications & Uses
Uses
4-Fluorophenylacetic acid is used as an intermediate in the production of fluorinated anesthetics.