5-(4-Chlorophenyl)-2-furoic acid
AKOS BAR-0043 · ASISCHEM T31175 · IFLAB-BB F0722-7390 · ART-CHEM-BB B025312 · RARECHEM AL BO 1471 · TIMTEC-BB SBB003338 · 5-(4-chlorophenyl)-2-acid · 5-(4-Chlorophenyl)-2-furoic acid
Identifiers & Physical Properties
| CAS No. | 41019-45-8 |
|---|---|
| Molecular formula | C11H7ClO3 |
| Average molar mass | 222.62 g/mol |
| Monoisotopic mass | 222.00837176 g/mol |
| SMILES | O=C(O)c1ccc(-c2ccc(Cl)cc2)o1 |
| InChIKey | XIPQHWUSDHTXOO-UHFFFAOYSA-N |
| PubChem CID | 726693 |
| ChEMBL | CHEMBL197430 |
| ChEBI | CHEBI:194673 |
| EC No. | 628-208-2 |
| DTXSID | DTXSID10352441 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 50.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 236 |
| Melting point | 198-201 °C (dec.)(lit.) |
| Boiling point | 394.4±32.0 °C(Predicted) |
| Density | 1.374±0.06 g/cm3(Predicted) |
| Storage conditions | Storage temp. 2-8°C |
| pKa (acidity coefficient) | 3.00±0.10(Predicted) |
| Physical state | Powder |
| Color | Pale brown |
| InChI | 1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14) |
| InChIKey | XIPQHWUSDHTXOO-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc(o1)-c2ccc(Cl)cc2 |
| CAS DataBase Reference | 41019-45-8(CAS DataBase Reference) |
| 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) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29321900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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 39 reports by companies from 2 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) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29321900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
5-(4-Chlorophenyl)-2-furoic acid (5-(4-chlorophenyl)-2-furancarboxylic acid) is a 5-aryl-2-furancarboxylic acid. It has been synthesized by oxidation of the corresponding furaldehyde with silver nitrate and sodium hydroxide. It serves as an intermediate for the synthesis of 5-(5-aryl-2-furyl)-tetrazol-1-ylacetic acids, which are employed in the synthesis of semisynthetic cephalosporines.
General Description
5-(4-Chlorophenyl)-2-furoic acid (5-(4-chlorophenyl)-2-furancarboxylic acid) is a 5-aryl-2-furancarboxylic acid. It has been synthesized by oxidation of the corresponding furaldehyde with silver nitrate and sodium hydroxide. It serves as an intermediate for the synthesis of 5-(5-aryl-2-furyl)-tetrazol-1-ylacetic acids, which are employed in the synthesis of semisynthetic cephalosporines.