HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,5-Dimethyl-3-furoic acid
2,5-DIMETHYLFURAN-3-CARBOXYLIC ACID · pyrotritaric acid · TIMTEC-BB SBB004165 · 2,5-DIMETHYL-3-FUORIC ACID · 2,5-Dimethyl-3-furoic acid · 2,5-Dimethyl-3-furoic acid,98% · 2,5-Dimethyl-3-furoic acid 98% · 2,5-dimethyl-3-furancarboxylate
Identifiers & Physical Properties
| CAS No. | 636-44-2 |
|---|---|
| Molecular formula | C7H8O3 |
| Average molar mass | 140.14 g/mol |
| Monoisotopic mass | 140.04734412 g/mol |
| SMILES | Cc1cc(C(=O)O)c(C)o1 |
| InChIKey | CNTHHNPBADVTRY-UHFFFAOYSA-N |
| PubChem CID | 69465 |
| EC No. | 211-257-5 |
| DTXSID | DTXSID30212977 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 50.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 144 |
| Melting point | 137-140 °C (lit.) |
| Boiling point | 240.6±35.0 °C(Predicted) |
| Density | 1.194±0.06 g/cm3(Predicted) |
| Storage conditions | Storage temp. 2-8°C |
| pKa (acidity coefficient) | 4.56±0.26(Predicted) |
| Physical state | powder to crystaline |
| Color | White to Orange to Green |
| InChI | InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9) |
| InChIKey | CNTHHNPBADVTRY-UHFFFAOYSA-N |
| SMILES | O1C(C)=CC(C(O)=O)=C1C |
| CAS DataBase Reference | 636-44-2(CAS DataBase Reference) |
| FDA UNII | CD1IB488KN |
| 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 |
| UN transport number | 3261 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29321900 |
| 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 43 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) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| UN transport number | 3261 |
| Customs code | 29321900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| 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
2,5-Dimethyl-3-furoic acid may be used as carboxylato ligand in the preparation of the following titanocene complexes:[Ti(η5-C5H5)2(OOC-dmf)2][Ti(η5-C5H4Me)2(OOC-dmf)2]