HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Fluoro-5-methylbenzoic acid
RARECHEM AL BO 1354 · 6-FLUORO-M-TOLUIC ACID · 2-Fluoro-5-methylbenzoic acid · 2-Fluoro-5-methylbenzoicAcid>Benzoic acid, 2-fluoro-5-methyl- · 2-Fluoro-5-Methylbenzoic Acid, 97+% · 6-Fluoro-m-toluic acid, 3-Carboxy-4-fluorotoluene
Identifiers & Physical Properties
| CAS No. | 321-12-0 |
|---|---|
| Molecular formula | C8H7FO2 |
| Average molar mass | 154.14 g/mol |
| Monoisotopic mass | 154.04300768 g/mol |
| SMILES | Cc1ccc(F)c(C(=O)O)c1 |
| InChIKey | UREMNBHWTNQTMS-UHFFFAOYSA-N |
| PubChem CID | 242829 |
| EC No. | 630-028-4 |
| DTXSID | DTXSID40287616 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 158 |
| Melting point | 160-162 °C (lit.) |
| Boiling point | 259.2±20.0 °C(Predicted) |
| Density | 1.258±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 3.34±0.10(Predicted) |
| Color | White to Light yellow |
| InChI | 1S/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | UREMNBHWTNQTMS-UHFFFAOYSA-N |
| SMILES | Cc1ccc(F)c(c1)C(O)=O |
| CAS DataBase Reference | 321-12-0(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39-24/25 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29163990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): 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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29163990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36/37/39-24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
2-Fluoro-5-methylbenzoic acid, an aryl fluorinated building block, is a fluorobenzoic acid derivative. It is formed as major product during the deprotonation of metallated fluorotoluenes by reacting with superbases.
General Description
2-Fluoro-5-methylbenzoic acid, an aryl fluorinated building block, is a fluorobenzoic acid derivative. It is formed as major product during the deprotonation of metallated fluorotoluenes by reacting with superbases.