HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzofuran-2-carboxylic acid
AKOS 91692 · AURORA 2460 · AKOS AUF2077 · COUMARILIC ACID · Compound Fr13623 · RARECHEM AL BE 0556 · TIMTEC-BB SBB000137 · 2-Carboxybenzofuran
Identifiers & Physical Properties
| CAS No. | 496-41-3 |
|---|---|
| Molecular formula | C9H6O3 |
| Average molar mass | 162.14 g/mol |
| Monoisotopic mass | 162.03169405 g/mol |
| SMILES | O=C(O)c1cc2ccccc2o1 |
| InChIKey | OFFSPAZVIVZPHU-UHFFFAOYSA-N |
| PubChem CID | 10331 |
| ChEMBL | CHEMBL84095 |
| EC No. | 207-818-9 |
| DTXSID | DTXSID2060090 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 50.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 190 |
| LogP (partition coefficient) | 2.41 |
| Melting point | 193-196 °C (lit.) |
| Boiling point | 310-315°C |
| Density | 1.2599 (rough estimate) |
| Refractive index | 1.5380 (estimate) |
| Flash point | 310-315°C |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | soluble in Methanol,Ethanol,Acetonepartially soluble |
| pKa (acidity coefficient) | 3.12±0.30(Predicted) |
| Physical state | Crystals or Powder |
| Color | White to yellow |
| Merck | 14,2561 |
| BRN | 124204 |
| InChI | 1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11) |
| InChIKey | OFFSPAZVIVZPHU-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc2ccccc2o1 |
| LogP (partition coefficient) | 2.410 |
| CAS DataBase Reference | 496-41-3(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 7Z6NMG947L |
| NIST Chemistry Reference | Benzofuran-2-carboxylic acid(496-41-3) |
| EPA Substance Registry System | 2-Benzofurancarboxylic acid (496-41-3) |
| 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) | 26-37/39 |
| Water hazard class (WGK) | 3 |
| RTECS number | DF6490000 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29329985 |
| Storage class | 11 - Combustible Solids |
| Toxicity | mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02495, |
Safety & Regulations
| GHS classification | WarningH315 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | DF6490000 |
| Customs code | 29329985 |
| Toxicity | mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02495, |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
Benzofuran-2-carboxylic acid was used in the synthesis of the oxymethyl-modified coumarinic acid-based cyclic DADLE (H-Tyr-D-Ala-Gly-Phe-D-Leu-OH) prodrug.