HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Nitrothiophene-2-carboxaldehyde
5-NITROTHIOPHENE-2-CARBALDEHYDE · 5-NITRO-2-THIOPHENECARBOXALDEHYDE · AKOS 93853 · 5-Nitrothiophene-2-c · LABOTEST-BB LT00112375 · Mefloquineb Impurity 8 · 5-Nitrothiophen-2-carbaldehyd · 5-NITRO-2-THIOPHENECARBALDEHYDE
Identifiers & Physical Properties
| CAS No. | 4521-33-9 |
|---|---|
| Molecular formula | C5H3NO3S |
| Average molar mass | 157.15 g/mol |
| Monoisotopic mass | 156.98336396 g/mol |
| SMILES | O=Cc1ccc([N+](=O)[O-])s1 |
| InChIKey | CHTSWZNXEKOLPM-UHFFFAOYSA-N |
| PubChem CID | 78281 |
| ChEMBL | CHEMBL4870182 |
| EC No. | 224-850-9 |
| DTXSID | DTXSID00196437 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 91.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 155 |
| SpringerMaterials Properties | Chemical shift |
| Melting point | 75-77 °C (lit.) |
| Boiling point | 118-120 °C(Press: 3-4 Torr) |
| Density | 1.534±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | acetone: soluble1%, clear, yellowInsoluble in water. |
| Physical state | Solid |
| Color | Brown |
| Sensitivity | Air Sensitive |
| BRN | 120540 |
| InChI | InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H |
| InChIKey | CHTSWZNXEKOLPM-UHFFFAOYSA-N |
| SMILES | C1(C=O)SC([N+]([O-])=O)=CC=1 |
| CAS DataBase Reference | 4521-33-9(CAS DataBase Reference) |
| FDA UNII | NB6CXG7SPH |
| 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 |
| Water hazard class (WGK) | 3 |
| Customs code | 29349990 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.WarningH315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.6%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29349990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26 |
| 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-Nitrothiophene-2-carboxaldehyde is a reagent that is used in the activity of mefloquine-oxazolidine derivatives against multidrug-resistant Mycobacterium tuberculosis.
Uses
5-Nitro-2-thiophenecarboxaldehyde was used in preparation of 2, 3-dihydro-2-(5-nitro-2-thienyl) quinazolin-4-(1H)-ones and various novel oxime ether derivatives, anti-protozoan agents.
General Description
Diastereoselectivity in [4+2] cycloaddition of 1-methoxy-2-methyl-3-(trimethylsiloxy)-1,3-pentadiene with 5-nitro-2-thiophenecarboxaldehyde was investigated.