HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Hydroxy-2-nitrobenzaldehyde
3-Formyl-4-nitrophenol · LABOTEST-BB LT00233113 · 5-Hydroxy-2-nitrobenzaL · 2-NITRO-5-HYDROXYBENZALDE · 5-Hydroxy-2-nitrobenzaldehy · 5-hydroxy-2-nitro-benzaldehyd · 3-HYDROXY-6-NITROBENZALDEHYDE · 5-HYDROXY-2-NITROBENZALDEHYDE
Identifiers & Physical Properties
| CAS No. | 42454-06-8 |
|---|---|
| Molecular formula | C7H5NO4 |
| Average molar mass | 167.12 g/mol |
| Monoisotopic mass | 167.02185764 g/mol |
| SMILES | O=Cc1cc(O)ccc1[N+](=O)[O-] |
| InChIKey | XLYPHUGUKGMURE-UHFFFAOYSA-N |
| PubChem CID | 39211 |
| EC No. | 255-832-9 |
| DTXSID | DTXSID8022290 |
Chemical & Physical Properties
| XLogP | 0.9 |
|---|---|
| Topological polar surface area | 83.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 188 |
| Melting point | 165-169 °C (lit.) |
| Boiling point | 373.0±32.0 °C(Predicted) |
| Density | 1.500±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Soluble in methanol. |
| pKa (acidity coefficient) | 6.34±0.10(Predicted) |
| Physical state | Solid |
| Color | Pale Yellow to Yellow |
| Sensitivity | Air Sensitive |
| BRN | 1910196 |
| Stability | Air Sensitive |
| InChI | 1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H |
| InChIKey | XLYPHUGUKGMURE-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cc(O)ccc1[N+]([O-])=O |
| CAS DataBase Reference | 42454-06-8(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | VA926Z93IF |
| NIST Chemistry Reference | 5-Hydroxy-2-nitro-benzaldehyde(42454-06-8) |
| 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 |
| RTECS number | CU6700000 |
| Customs code | 29130000 |
| 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 47 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 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| RTECS number | CU6700000 |
| Customs code | 29130000 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| 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-Hydroxy-2-nitrobenzaldehyde is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.