HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Thiazolecarboxylic acid
THIAZOLE-4-CARBOXYLIC ACID · 3973/8/8 · NSC 195467 · AKOS BB-9161 · 4-CARBOXYTHIAZOLE · TIMTEC-BB SBB010166 · 4-Carboxy-1,3-thiazole · 4-THIAZOLECARBOXYLIC ACID
Identifiers & Physical Properties
| CAS No. | 3973-08-8 |
|---|---|
| Molecular formula | C4H3NO2S |
| Average molar mass | 129.14 g/mol |
| Monoisotopic mass | 128.98844934 g/mol |
| SMILES | O=C(O)c1cscn1 |
| InChIKey | HMVYYTRDXNKRBQ-UHFFFAOYSA-N |
| PubChem CID | 304271 |
| ChEMBL | CHEMBL1236484 |
| EC No. | 628-056-7 |
| DTXSID | DTXSID30307857 |
Chemical & Physical Properties
| XLogP | 0.8 |
|---|---|
| Topological polar surface area | 78.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 106 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| Melting point | 195-199 °C (lit.) |
| Boiling point | 191 °C |
| Density | 1.525±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 3.57±0.10(Predicted) |
| Color | White to Off-White |
| λmax | 230nm(EtOH)(lit.) |
| InChI | InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7) |
| InChIKey | HMVYYTRDXNKRBQ-UHFFFAOYSA-N |
| SMILES | S1C=C(C(O)=O)N=C1 |
| CAS DataBase Reference | 3973-08-8(CAS DataBase Reference) |
| FDA UNII | UE1ZOP7MLZ |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H317 |
| GHS precautionary statements | P280 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 43 |
| Safety statements (S) | 36/37 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTSkin Sens. 1 |
| Customs code | 29341000 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (13%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29341000 |
| Risk statements (R) | 43 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 36/37 |
| Hazard class | IRRITANTSkin Sens. 1 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H317 |
| GHS precautionary statements | P280 |
Applications & Uses
Uses
4-Thiazolecarboxylic Acid (cas# 3973-08-8) is a compound useful in organic synthesis.